TY  - CONF
AU  - Šljivančanin, Željko
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13041
AB  - Using density functional theory (DFT) we examined several methods to induce magnetism in 2D materials that are intrinsically nonmagnetic. First, we briefly describe the paramagnetic nature of point defects in graphene and discuss why they can not give rise to long-range magnetic ordering. Then we consider magnetic adatoms adsorbed on 2D materials and indicated approaches to prevent their clustering into 3D nanoparticles. The focus of the study is magnetism induced in borophene upon the adsorption of Fe atoms. Combining DFT with Monte Carlo simulations we described temperature effects on magnetic ordering and estimated the critical temperature of this Fe-based 2D magnet.
PB  - Belgrade : Institute of Physics
C3  - 16th Photonics Workshop : Book of abstracts
T1  - Computational modeling of magnetism induced in nonmagnetic 2D materials
SP  - 39
EP  - 39
UR  - https://hdl.handle.net/21.15107/rcub_vinar_13041
ER  - 

@conference{
author = "Šljivančanin, Željko",
year = "2023",
abstract = "Using density functional theory (DFT) we examined several methods to induce magnetism in 2D materials that are intrinsically nonmagnetic. First, we briefly describe the paramagnetic nature of point defects in graphene and discuss why they can not give rise to long-range magnetic ordering. Then we consider magnetic adatoms adsorbed on 2D materials and indicated approaches to prevent their clustering into 3D nanoparticles. The focus of the study is magnetism induced in borophene upon the adsorption of Fe atoms. Combining DFT with Monte Carlo simulations we described temperature effects on magnetic ordering and estimated the critical temperature of this Fe-based 2D magnet.",
publisher = "Belgrade : Institute of Physics",
journal = "16th Photonics Workshop : Book of abstracts",
title = "Computational modeling of magnetism induced in nonmagnetic 2D materials",
pages = "39-39",
url = "https://hdl.handle.net/21.15107/rcub_vinar_13041"
}

Šljivančanin, Ž.. (2023). Computational modeling of magnetism induced in nonmagnetic 2D materials. in 16th Photonics Workshop : Book of abstracts
Belgrade : Institute of Physics., 39-39.
https://hdl.handle.net/21.15107/rcub_vinar_13041

Šljivančanin Ž. Computational modeling of magnetism induced in nonmagnetic 2D materials. in 16th Photonics Workshop : Book of abstracts. 2023;:39-39.
https://hdl.handle.net/21.15107/rcub_vinar_13041 .

Šljivančanin, Željko, "Computational modeling of magnetism induced in nonmagnetic 2D materials" in 16th Photonics Workshop : Book of abstracts (2023):39-39,
https://hdl.handle.net/21.15107/rcub_vinar_13041 .

TY  - JOUR
AU  - Stavrić, Srđan
AU  - Chesnyak, Valeria
AU  - del Puppo, Simone
AU  - Panighel, Mirco
AU  - Comelli, Giovanni
AU  - Africh, Cristina
AU  - Šljivančanin, Željko
AU  - Peressi, Maria
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11833
AB  - The role of moiré graphene superstructures in favoring confined adsorption of different metal atoms is an intriguing problem not yet completely solved. Graphene (G) grown on Ni(100) forms a striped moiré pattern of valleys, where G approaches the nickel substrate and interacts with it rather strongly, and ridges, where G stays far away from the substrate and acts almost free-standing. Combining density functional theory (DFT) calculations and scanning-tunneling microscopy (STM) measurements, we show that this peculiar moiré constitutes a regular nanostructured template on a 2D support, confining in 1D trails single metal atoms and few atoms clusters. DFT calculations show that the confinement is selective and highly dependent on the atomic species, with some species preferring to adsorb on ridges and the other showing preference for valleys. Co and Au adsorbates, for instance, have opposite behavior, as predicted by DFT and observed by STM. The origin of such disparate behavior is traced back to the electrostatic interaction between the charged adsorbate and the nickel surface. Moreover, the selectivity is not restricted to the adsorption process only, but persists as adsorbate starts its diffusion, resulting in unidirectional mass transport on a continuous 2D support. These findings hold great promise for exploiting tailored nanostructured templates in a wide range of potential applications involving mass transport along element-specific routes.
T2  - Carbon
T1  - 1D selective confinement and diffusion of metal atoms on graphene
VL  - 215
SP  - 118486
DO  - 10.1016/j.carbon.2023.118486
ER  - 

@article{
author = "Stavrić, Srđan and Chesnyak, Valeria and del Puppo, Simone and Panighel, Mirco and Comelli, Giovanni and Africh, Cristina and Šljivančanin, Željko and Peressi, Maria",
year = "2023",
abstract = "The role of moiré graphene superstructures in favoring confined adsorption of different metal atoms is an intriguing problem not yet completely solved. Graphene (G) grown on Ni(100) forms a striped moiré pattern of valleys, where G approaches the nickel substrate and interacts with it rather strongly, and ridges, where G stays far away from the substrate and acts almost free-standing. Combining density functional theory (DFT) calculations and scanning-tunneling microscopy (STM) measurements, we show that this peculiar moiré constitutes a regular nanostructured template on a 2D support, confining in 1D trails single metal atoms and few atoms clusters. DFT calculations show that the confinement is selective and highly dependent on the atomic species, with some species preferring to adsorb on ridges and the other showing preference for valleys. Co and Au adsorbates, for instance, have opposite behavior, as predicted by DFT and observed by STM. The origin of such disparate behavior is traced back to the electrostatic interaction between the charged adsorbate and the nickel surface. Moreover, the selectivity is not restricted to the adsorption process only, but persists as adsorbate starts its diffusion, resulting in unidirectional mass transport on a continuous 2D support. These findings hold great promise for exploiting tailored nanostructured templates in a wide range of potential applications involving mass transport along element-specific routes.",
journal = "Carbon",
title = "1D selective confinement and diffusion of metal atoms on graphene",
volume = "215",
pages = "118486",
doi = "10.1016/j.carbon.2023.118486"
}

Stavrić, S., Chesnyak, V., del Puppo, S., Panighel, M., Comelli, G., Africh, C., Šljivančanin, Ž.,& Peressi, M.. (2023). 1D selective confinement and diffusion of metal atoms on graphene. in Carbon, 215, 118486.
https://doi.org/10.1016/j.carbon.2023.118486

Stavrić S, Chesnyak V, del Puppo S, Panighel M, Comelli G, Africh C, Šljivančanin Ž, Peressi M. 1D selective confinement and diffusion of metal atoms on graphene. in Carbon. 2023;215:118486.
doi:10.1016/j.carbon.2023.118486 .

Stavrić, Srđan, Chesnyak, Valeria, del Puppo, Simone, Panighel, Mirco, Comelli, Giovanni, Africh, Cristina, Šljivančanin, Željko, Peressi, Maria, "1D selective confinement and diffusion of metal atoms on graphene" in Carbon, 215 (2023):118486,
https://doi.org/10.1016/j.carbon.2023.118486 . .

TY  - CONF
AU  - Soškić, Božidar
AU  - Bekaert, Jonas
AU  - Miranović, Predrag
AU  - Sevik, Cem
AU  - Milošević, Milorad V.
AU  - Šljivančanin, Željko
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12425
AB  - The boron atom, possessing a profound research background, persists in engrossing the scientific community through its extraordinary and distinguishing chemical properties [1]. During the initial stage of boron exploration, the primary aim entailed comprehending the fundamental characteristics of this lightweight element through meticulous examination of its behavior in various dimensions, primarily encompassing three-dimensional (3D) clusters and the potential formation of two-dimensional (2D) structures [2,3]. Expanding upon previous theoretical predictions [4,5], a significant advancement was achieved in 2015, marked by the synthesis of two-dimensional (2D) boron configurations on a silver substrate, which were subsequently denoted as borophenes [6,7]. This pivotal advancement has enabled a plethora of research endeavors, elucidating the distinctive physical properties inherent in this anisotropic metallic material. These properties include high mechanical flexibility and strength, optical transparency, the existence of Dirac fermions, and the theoretically predicted superconductivity. The diverse array of physical properties exhibited by borophene make it exceptionally well-suited for a wide range of advanced technological applications, encompassing, but not limited to, energy storage, gas sensing, catalysis, and the fabrication of nano-superconducting devices [8, 9]. Nevertheless, the practical utilization of borophene has been hindered due to its susceptibility to oxidation upon contact with air, resulting in the loss of its potentially beneficial functional properties [10]. Significant progress has been achieved in addressing this issue through the synthesis of hydrogenated borophene (borophane) [11] and various polymorphs of bilayer borophene [12,13]. Hydrogenation effectively mitigates the undesired reactivity of borophene, while bilayer structures exhibit reduced susceptibility to oxidation compared to their monolayer counterparts. Drawing inspiration from recent advancements, I will present the advantageous impacts of hydrogenation on the superconducting properties of monolayer borophenes. Additionally, I will explain the role of intercalation in stabilizing and augmenting phonon-mediated superconductivity in bilayer borophenes. The primary objective is to comprehend the superconducting properties exhibited by these structures, which possess stability in ambient conditions (outside the vacuum chamber) and demonstrate minimal chemical reactivity. This renders them highly suitable for the development of advanced nano-superconducting devices.
C3  - SFKM : 21. Simpozijum fizike kondenzovane materije = SCMP : the 21st symposium on condensed matter physics : book of abstracts
T1  - Exploring Superconductivity in Doped Mono- and Bilayer Borophenes
SP  - 72
EP  - 72
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12425
ER  - 

@conference{
author = "Soškić, Božidar and Bekaert, Jonas and Miranović, Predrag and Sevik, Cem and Milošević, Milorad V. and Šljivančanin, Željko",
year = "2023",
abstract = "The boron atom, possessing a profound research background, persists in engrossing the scientific community through its extraordinary and distinguishing chemical properties [1]. During the initial stage of boron exploration, the primary aim entailed comprehending the fundamental characteristics of this lightweight element through meticulous examination of its behavior in various dimensions, primarily encompassing three-dimensional (3D) clusters and the potential formation of two-dimensional (2D) structures [2,3]. Expanding upon previous theoretical predictions [4,5], a significant advancement was achieved in 2015, marked by the synthesis of two-dimensional (2D) boron configurations on a silver substrate, which were subsequently denoted as borophenes [6,7]. This pivotal advancement has enabled a plethora of research endeavors, elucidating the distinctive physical properties inherent in this anisotropic metallic material. These properties include high mechanical flexibility and strength, optical transparency, the existence of Dirac fermions, and the theoretically predicted superconductivity. The diverse array of physical properties exhibited by borophene make it exceptionally well-suited for a wide range of advanced technological applications, encompassing, but not limited to, energy storage, gas sensing, catalysis, and the fabrication of nano-superconducting devices [8, 9]. Nevertheless, the practical utilization of borophene has been hindered due to its susceptibility to oxidation upon contact with air, resulting in the loss of its potentially beneficial functional properties [10]. Significant progress has been achieved in addressing this issue through the synthesis of hydrogenated borophene (borophane) [11] and various polymorphs of bilayer borophene [12,13]. Hydrogenation effectively mitigates the undesired reactivity of borophene, while bilayer structures exhibit reduced susceptibility to oxidation compared to their monolayer counterparts. Drawing inspiration from recent advancements, I will present the advantageous impacts of hydrogenation on the superconducting properties of monolayer borophenes. Additionally, I will explain the role of intercalation in stabilizing and augmenting phonon-mediated superconductivity in bilayer borophenes. The primary objective is to comprehend the superconducting properties exhibited by these structures, which possess stability in ambient conditions (outside the vacuum chamber) and demonstrate minimal chemical reactivity. This renders them highly suitable for the development of advanced nano-superconducting devices.",
journal = "SFKM : 21. Simpozijum fizike kondenzovane materije = SCMP : the 21st symposium on condensed matter physics : book of abstracts",
title = "Exploring Superconductivity in Doped Mono- and Bilayer Borophenes",
pages = "72-72",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12425"
}

Soškić, B., Bekaert, J., Miranović, P., Sevik, C., Milošević, M. V.,& Šljivančanin, Ž.. (2023). Exploring Superconductivity in Doped Mono- and Bilayer Borophenes. in SFKM : 21. Simpozijum fizike kondenzovane materije = SCMP : the 21st symposium on condensed matter physics : book of abstracts, 72-72.
https://hdl.handle.net/21.15107/rcub_vinar_12425

Soškić B, Bekaert J, Miranović P, Sevik C, Milošević MV, Šljivančanin Ž. Exploring Superconductivity in Doped Mono- and Bilayer Borophenes. in SFKM : 21. Simpozijum fizike kondenzovane materije = SCMP : the 21st symposium on condensed matter physics : book of abstracts. 2023;:72-72.
https://hdl.handle.net/21.15107/rcub_vinar_12425 .

Soškić, Božidar, Bekaert, Jonas, Miranović, Predrag, Sevik, Cem, Milošević, Milorad V., Šljivančanin, Željko, "Exploring Superconductivity in Doped Mono- and Bilayer Borophenes" in SFKM : 21. Simpozijum fizike kondenzovane materije = SCMP : the 21st symposium on condensed matter physics : book of abstracts (2023):72-72,
https://hdl.handle.net/21.15107/rcub_vinar_12425 .

TY  - JOUR
AU  - Sredojević, Dušan
AU  - Belić, Milivoj R.
AU  - Šljivančanin, Željko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10296
AB  - Despite ample studies devoted to single-atom catalysts (SACs) based on two-dimensional materials, their structural robustness under atmospheric conditions has not been addressed so far. Using density functional theory, we examined the structural stability of metal adatoms embedded into mono-atomic vacancies of graphene and hexagonal boron nitride (h-BN) in the presence of oxygen molecules. We considered 30 different elements from the periodic table, including early- and late transition as well as noble metals. We found that the highest stability occurs in SACs with a missing B atom in h-BN, utilized as the trapping site for metal adatoms. The structural stability is preserved for most of the transition metals embedded into mono-atomic vacancies of graphene. The least stable are SACs formed when metal binding occurs at the missing N atom in h-BN. We found that a general picture of the structural stability of SACs in the oxygen environment can be provided from the comparison of binding energies of O and metal atoms at three defected surfaces. A refined understanding of the structural stability of SACs requires coadsorption of metal and O atoms and a closer inspection of electronic properties of metal atoms and mono-atomic point defects at graphene and h-BN, which is also presented here.
T2  - The Journal of Physical Chemistry C
T1  - Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment
VL  - 126
IS  - 20
SP  - 8637
EP  - 8644
DO  - 10.1021/acs.jpcc.2c01823
ER  - 

@article{
author = "Sredojević, Dušan and Belić, Milivoj R. and Šljivančanin, Željko",
year = "2022",
abstract = "Despite ample studies devoted to single-atom catalysts (SACs) based on two-dimensional materials, their structural robustness under atmospheric conditions has not been addressed so far. Using density functional theory, we examined the structural stability of metal adatoms embedded into mono-atomic vacancies of graphene and hexagonal boron nitride (h-BN) in the presence of oxygen molecules. We considered 30 different elements from the periodic table, including early- and late transition as well as noble metals. We found that the highest stability occurs in SACs with a missing B atom in h-BN, utilized as the trapping site for metal adatoms. The structural stability is preserved for most of the transition metals embedded into mono-atomic vacancies of graphene. The least stable are SACs formed when metal binding occurs at the missing N atom in h-BN. We found that a general picture of the structural stability of SACs in the oxygen environment can be provided from the comparison of binding energies of O and metal atoms at three defected surfaces. A refined understanding of the structural stability of SACs requires coadsorption of metal and O atoms and a closer inspection of electronic properties of metal atoms and mono-atomic point defects at graphene and h-BN, which is also presented here.",
journal = "The Journal of Physical Chemistry C",
title = "Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment",
volume = "126",
number = "20",
pages = "8637-8644",
doi = "10.1021/acs.jpcc.2c01823"
}

Sredojević, D., Belić, M. R.,& Šljivančanin, Ž.. (2022). Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment. in The Journal of Physical Chemistry C, 126(20), 8637-8644.
https://doi.org/10.1021/acs.jpcc.2c01823

Sredojević D, Belić MR, Šljivančanin Ž. Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment. in The Journal of Physical Chemistry C. 2022;126(20):8637-8644.
doi:10.1021/acs.jpcc.2c01823 .

Sredojević, Dušan, Belić, Milivoj R., Šljivančanin, Željko, "Single-Atom Catalysts Supported by Graphene and Hexagonal Boron Nitride: Structural Stability in the Oxygen Environment" in The Journal of Physical Chemistry C, 126, no. 20 (2022):8637-8644,
https://doi.org/10.1021/acs.jpcc.2c01823 . .

TY  - JOUR
AU  - Stavrić, Srđan
AU  - del Puppo, Simone
AU  - Šljivančanin, Željko
AU  - Peressi, Maria
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9561
AB  - Recent experiments indicate that the reactivity of metal surfaces changes profoundly when they are covered with two-dimensional (2D) materials. Nickel, the widespread catalyst choice for graphene (G) growth, exhibits complex surface restructuring even after the G sheet is fully grown. In particular, due to excess carbon segregation from bulk nickel to surface upon cooling, a nickel carbide (Ni2C) phase is detected under rotated graphene (RG) but not under epitaxial graphene (EG). Motivated by this experimental evidence, we construct different G/Ni(111) interface models accounting for the two types of G domains. Then, by applying density functional theory, we illuminate the microscopic mechanisms governing the structural changes of nickel surface induced by carbon segregation. A high concentration of subsurface carbon reduces the structural stability of Ni(111) surface and gives rise to the formation of thermodynamically advantageous Ni2C monolayer. We show the restructuring of the nickel surface under RG cover and reveal the essential role of G rotation in enabling high density of favorable C binding sites in the Ni(111) subsurface. As opposed to RG, the EG cover locks the majority of favorable C binding sites preventing the build-up of subsurface carbon density to a phase transition threshold. Therefore we confirm that the conversion of C-rich Ni surface to Ni2C takes place exclusively under RG cover, in line with the strong experimental evidence. © 2021 American Physical Society.
T2  - Physical Review Materials
T1  - First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface
VL  - 5
IS  - 1
SP  - 014003
DO  - 10.1103/PhysRevMaterials.5.014003
ER  - 

@article{
author = "Stavrić, Srđan and del Puppo, Simone and Šljivančanin, Željko and Peressi, Maria",
year = "2021",
abstract = "Recent experiments indicate that the reactivity of metal surfaces changes profoundly when they are covered with two-dimensional (2D) materials. Nickel, the widespread catalyst choice for graphene (G) growth, exhibits complex surface restructuring even after the G sheet is fully grown. In particular, due to excess carbon segregation from bulk nickel to surface upon cooling, a nickel carbide (Ni2C) phase is detected under rotated graphene (RG) but not under epitaxial graphene (EG). Motivated by this experimental evidence, we construct different G/Ni(111) interface models accounting for the two types of G domains. Then, by applying density functional theory, we illuminate the microscopic mechanisms governing the structural changes of nickel surface induced by carbon segregation. A high concentration of subsurface carbon reduces the structural stability of Ni(111) surface and gives rise to the formation of thermodynamically advantageous Ni2C monolayer. We show the restructuring of the nickel surface under RG cover and reveal the essential role of G rotation in enabling high density of favorable C binding sites in the Ni(111) subsurface. As opposed to RG, the EG cover locks the majority of favorable C binding sites preventing the build-up of subsurface carbon density to a phase transition threshold. Therefore we confirm that the conversion of C-rich Ni surface to Ni2C takes place exclusively under RG cover, in line with the strong experimental evidence. © 2021 American Physical Society.",
journal = "Physical Review Materials",
title = "First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface",
volume = "5",
number = "1",
pages = "014003",
doi = "10.1103/PhysRevMaterials.5.014003"
}

Stavrić, S., del Puppo, S., Šljivančanin, Ž.,& Peressi, M.. (2021). First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface. in Physical Review Materials, 5(1), 014003.
https://doi.org/10.1103/PhysRevMaterials.5.014003

Stavrić S, del Puppo S, Šljivančanin Ž, Peressi M. First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface. in Physical Review Materials. 2021;5(1):014003.
doi:10.1103/PhysRevMaterials.5.014003 .

Stavrić, Srđan, del Puppo, Simone, Šljivančanin, Željko, Peressi, Maria, "First-principles study of nickel reactivity under two-dimensional cover: Ni2 C formation at rotated graphene/Ni(111) interface" in Physical Review Materials, 5, no. 1 (2021):014003,
https://doi.org/10.1103/PhysRevMaterials.5.014003 . .

TY  - JOUR
AU  - Đurišić, Ivana
AU  - Dražić, Miloš S.
AU  - Tomović, Aleksandar Ž.
AU  - Spasenović, Marko
AU  - Šljivančanin, Željko
AU  - Jovanović, Vladimir P.
AU  - Zikić, Radomir
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9780
AB  - Functionalization of electrodes is a wide‐used strategy in various applications ranging from single‐molecule sensing and protein sequencing, to ion trapping, to desalination. We demonstrate, employing non‐equilibrium Green′s function formalism combined with density functional theory, that single‐species (N, H, S, Cl, F) termination of graphene nanogap electrodes results in a strong in‐gap electrostatic field, induced by species‐dependent dipoles formed at the electrode ends. Consequently, the field increases or decreases electronic transport through a molecule (benzene) placed in the nanogap by shifting molecular levels by almost 2 eV in respect to the electrode Fermi level via a field effect akin to the one used for field‐effect transistors. We also observed the local gating in graphene nanopores terminated with different single‐species atoms. Nitrogen‐terminated nanogaps (NtNGs) and nanopores (NtNPs) show the strongest effect. The in‐gap potential can be transformed from a plateau‐like to a saddle‐like shape by tailoring NtNG and NtNP size and termination type. In particular, the saddle‐like potential is applicable in single‐ion trapping and desalination devices.
T2  - ChemPhysChem
T1  - Field Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene
VL  - 22
SP  - 336
EP  - 341
DO  - 10.1002/cphc.202000771
ER  - 

@article{
author = "Đurišić, Ivana and Dražić, Miloš S. and Tomović, Aleksandar Ž. and Spasenović, Marko and Šljivančanin, Željko and Jovanović, Vladimir P. and Zikić, Radomir",
year = "2021",
abstract = "Functionalization of electrodes is a wide‐used strategy in various applications ranging from single‐molecule sensing and protein sequencing, to ion trapping, to desalination. We demonstrate, employing non‐equilibrium Green′s function formalism combined with density functional theory, that single‐species (N, H, S, Cl, F) termination of graphene nanogap electrodes results in a strong in‐gap electrostatic field, induced by species‐dependent dipoles formed at the electrode ends. Consequently, the field increases or decreases electronic transport through a molecule (benzene) placed in the nanogap by shifting molecular levels by almost 2 eV in respect to the electrode Fermi level via a field effect akin to the one used for field‐effect transistors. We also observed the local gating in graphene nanopores terminated with different single‐species atoms. Nitrogen‐terminated nanogaps (NtNGs) and nanopores (NtNPs) show the strongest effect. The in‐gap potential can be transformed from a plateau‐like to a saddle‐like shape by tailoring NtNG and NtNP size and termination type. In particular, the saddle‐like potential is applicable in single‐ion trapping and desalination devices.",
journal = "ChemPhysChem",
title = "Field Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene",
volume = "22",
pages = "336-341",
doi = "10.1002/cphc.202000771"
}

Đurišić, I., Dražić, M. S., Tomović, A. Ž., Spasenović, M., Šljivančanin, Ž., Jovanović, V. P.,& Zikić, R.. (2021). Field Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene. in ChemPhysChem, 22, 336-341.
https://doi.org/10.1002/cphc.202000771

Đurišić I, Dražić MS, Tomović AŽ, Spasenović M, Šljivančanin Ž, Jovanović VP, Zikić R. Field Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene. in ChemPhysChem. 2021;22:336-341.
doi:10.1002/cphc.202000771 .

Đurišić, Ivana, Dražić, Miloš S., Tomović, Aleksandar Ž., Spasenović, Marko, Šljivančanin, Željko, Jovanović, Vladimir P., Zikić, Radomir, "Field Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene" in ChemPhysChem, 22 (2021):336-341,
https://doi.org/10.1002/cphc.202000771 . .

TY  - CONF
AU  - Stavrić, Srđan
AU  - Šoškić, B. N.
AU  - Šljivančanin, Željko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10898
AB  - The introduction of point defects offers manifold possibilities to induce a magnetic response in intrinsically non-magnetic two-dimensional (2D) materials. In graphene, the presence of vacancies leads to notable paramagnetism, yet no long-range magnetic ordering has been experimentally achieved due to low defect concentration. Another approach to induce magnetism in 2D crystals is to adsorb magnetic transition metal atoms. However, when deposited on graphene, transition metal atoms tend to cluster due to strong metal-metal attraction [1], making it challenging to control the shape and size of obtained nanostructures and their magnetic properties. One route to suppress the unfavorable clusterization is to attach the metal adatoms to the vacancies, acting as the trapping sites. The embedded metal atoms might carry out non-zero magnetic moments, yet the random distribution of these defects across the 2D sheet makes the long-range ordering of localized magnetic moments highly unlikely. In this lecture, we show that with the use of borophene, a 2D boron crystal recently synthesized on Ag(111) substrate, these obstacles can be overcome [2]. Borophene, unlike graphene, possesses a regular pattern of hexagonal holes which can be used as a template to grow 2D magnets when filled with Fe atoms. We show that the obtained Fe nanostructures are composed of close-packed Fe wires featuring ferromagnetism within the chain and the inter-chain antiferromagnetic coupling. Using density functional theory calculations, we extract the exchange and single-ion anisotropy constants needed to describe the magnetic properties of these systems with the classical Ising and Heisenberg models. The corresponding Monte Carlo simulations revealed finite temperature magnetic ordering, with the estimates of critical temperatures of 105 K and 30 K derived from the anisotropic Heisenberg model, for the Fe-based magnets grown above and under the borophene.
PB  - Belgrade : Institute of Physics Belgrade
C3  - PHOTONICA2021 : 8th International School and Conference on Photonics and HEMMAGINERO workshop : Abstracts of Tutorial, Keynote, Invited Lectures, Progress Reports and Contributed Papers; August 23-27, 2021; Belgrade
T1  - How to create 2D magnets from non-magnetic 2D crystals
SP  - 48
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10898
ER  - 

@conference{
author = "Stavrić, Srđan and Šoškić, B. N. and Šljivančanin, Željko",
year = "2021",
abstract = "The introduction of point defects offers manifold possibilities to induce a magnetic response in intrinsically non-magnetic two-dimensional (2D) materials. In graphene, the presence of vacancies leads to notable paramagnetism, yet no long-range magnetic ordering has been experimentally achieved due to low defect concentration. Another approach to induce magnetism in 2D crystals is to adsorb magnetic transition metal atoms. However, when deposited on graphene, transition metal atoms tend to cluster due to strong metal-metal attraction [1], making it challenging to control the shape and size of obtained nanostructures and their magnetic properties. One route to suppress the unfavorable clusterization is to attach the metal adatoms to the vacancies, acting as the trapping sites. The embedded metal atoms might carry out non-zero magnetic moments, yet the random distribution of these defects across the 2D sheet makes the long-range ordering of localized magnetic moments highly unlikely. In this lecture, we show that with the use of borophene, a 2D boron crystal recently synthesized on Ag(111) substrate, these obstacles can be overcome [2]. Borophene, unlike graphene, possesses a regular pattern of hexagonal holes which can be used as a template to grow 2D magnets when filled with Fe atoms. We show that the obtained Fe nanostructures are composed of close-packed Fe wires featuring ferromagnetism within the chain and the inter-chain antiferromagnetic coupling. Using density functional theory calculations, we extract the exchange and single-ion anisotropy constants needed to describe the magnetic properties of these systems with the classical Ising and Heisenberg models. The corresponding Monte Carlo simulations revealed finite temperature magnetic ordering, with the estimates of critical temperatures of 105 K and 30 K derived from the anisotropic Heisenberg model, for the Fe-based magnets grown above and under the borophene.",
publisher = "Belgrade : Institute of Physics Belgrade",
journal = "PHOTONICA2021 : 8th International School and Conference on Photonics and HEMMAGINERO workshop : Abstracts of Tutorial, Keynote, Invited Lectures, Progress Reports and Contributed Papers; August 23-27, 2021; Belgrade",
title = "How to create 2D magnets from non-magnetic 2D crystals",
pages = "48",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10898"
}

Stavrić, S., Šoškić, B. N.,& Šljivančanin, Ž.. (2021). How to create 2D magnets from non-magnetic 2D crystals. in PHOTONICA2021 : 8th International School and Conference on Photonics and HEMMAGINERO workshop : Abstracts of Tutorial, Keynote, Invited Lectures, Progress Reports and Contributed Papers; August 23-27, 2021; Belgrade
Belgrade : Institute of Physics Belgrade., 48.
https://hdl.handle.net/21.15107/rcub_vinar_10898

Stavrić S, Šoškić BN, Šljivančanin Ž. How to create 2D magnets from non-magnetic 2D crystals. in PHOTONICA2021 : 8th International School and Conference on Photonics and HEMMAGINERO workshop : Abstracts of Tutorial, Keynote, Invited Lectures, Progress Reports and Contributed Papers; August 23-27, 2021; Belgrade. 2021;:48.
https://hdl.handle.net/21.15107/rcub_vinar_10898 .

Stavrić, Srđan, Šoškić, B. N., Šljivančanin, Željko, "How to create 2D magnets from non-magnetic 2D crystals" in PHOTONICA2021 : 8th International School and Conference on Photonics and HEMMAGINERO workshop : Abstracts of Tutorial, Keynote, Invited Lectures, Progress Reports and Contributed Papers; August 23-27, 2021; Belgrade (2021):48,
https://hdl.handle.net/21.15107/rcub_vinar_10898 .

TY  - JOUR
AU  - Šoškić, Božidar N.
AU  - Stavrić, Srđan
AU  - Šljivančanin, Željko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11088
AB  - Two-dimensional (2D) magnetic crystals are ideal platforms for the employment of simple physical models in the exploration of magnetism in a 2D limit. Instead of examining 2D van der Waals materials, the focus of our study is on adatoms that carry intrinsic magnetic moments and are assembled into 2D arrays at a suitable surface. We applied density functional theory (DFT) to investigate Fe nanostructures formed on a borophene sheet deposited at Ag(111) surface and identified stable Fe-based 2D magnets formed either on top of the borophene or at the interface between the borophene and Ag(111) surface. The structures are composed of close-packed Fe wires, featuring ferromagnetism within the chain and the interchain antiferromagnetic coupling. Exchange- and single-ion anisotropy constants extracted from DFT calculations are used to describe these systems with the classical Ising and Heisenberg models. The corresponding Monte Carlo simulations revealed finite temperature magnetic ordering, with the estimates of critical temperatures of 105 and 30 K derived from the anisotropic Heisenberg model, for the Fe-based magnets grown above and under borophene, respectively.
T2  - Physical Review Materials
T1  - Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface
VL  - 5
IS  - 7
SP  - 074001
DO  - 10.1103/PhysRevMaterials.5.074001
ER  - 

@article{
author = "Šoškić, Božidar N. and Stavrić, Srđan and Šljivančanin, Željko",
year = "2021",
abstract = "Two-dimensional (2D) magnetic crystals are ideal platforms for the employment of simple physical models in the exploration of magnetism in a 2D limit. Instead of examining 2D van der Waals materials, the focus of our study is on adatoms that carry intrinsic magnetic moments and are assembled into 2D arrays at a suitable surface. We applied density functional theory (DFT) to investigate Fe nanostructures formed on a borophene sheet deposited at Ag(111) surface and identified stable Fe-based 2D magnets formed either on top of the borophene or at the interface between the borophene and Ag(111) surface. The structures are composed of close-packed Fe wires, featuring ferromagnetism within the chain and the interchain antiferromagnetic coupling. Exchange- and single-ion anisotropy constants extracted from DFT calculations are used to describe these systems with the classical Ising and Heisenberg models. The corresponding Monte Carlo simulations revealed finite temperature magnetic ordering, with the estimates of critical temperatures of 105 and 30 K derived from the anisotropic Heisenberg model, for the Fe-based magnets grown above and under borophene, respectively.",
journal = "Physical Review Materials",
title = "Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface",
volume = "5",
number = "7",
pages = "074001",
doi = "10.1103/PhysRevMaterials.5.074001"
}

Šoškić, B. N., Stavrić, S.,& Šljivančanin, Ž.. (2021). Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface. in Physical Review Materials, 5(7), 074001.
https://doi.org/10.1103/PhysRevMaterials.5.074001

Šoškić BN, Stavrić S, Šljivančanin Ž. Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface. in Physical Review Materials. 2021;5(7):074001.
doi:10.1103/PhysRevMaterials.5.074001 .

Šoškić, Božidar N., Stavrić, Srđan, Šljivančanin, Željko, "Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface" in Physical Review Materials, 5, no. 7 (2021):074001,
https://doi.org/10.1103/PhysRevMaterials.5.074001 . .

TY  - JOUR
AU  - Đurišić, Ivana
AU  - Dražić, Miloš S.
AU  - Tomović, Aleksandar Ž.
AU  - Spasenović, Marko
AU  - Šljivančanin, Željko
AU  - Jovanović, Vladimir P.
AU  - Žikić, Radomir
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9097
AB  - Fast, reliable, and inexpensive DNA sequencing is an important pursuit in healthcare, especially in personalized medicine with possible deep societal impacts. Despite significant progress in various nanopore-based sequencing configurations, challenges that remain in resolution and chromosome-size-long readout call for new approaches. Here we found strong rectification in the transversal current during single-stranded DNA translocation through a nanopore with side-embedded N-terminated carbon nanotube electrodes. Employing density functional theory and nonequilibrium Green’s function formalisms, we show that the rectifying ratio (response to square pulses of alternating bias) bears high nucleobase specificity. Rectification arises because of bias-dependent resistance asymmetry on the deoxyribonucleotide−electrode interfaces. The asymmetry induces molecular charging and highest occupied molecular orbital pinning to the electrochemical potential of one of the electrodes, assisted by an in-gap electric-field effect caused by dipoles at the terminated electrode ends. We propose the rectifying ratio, due to its order-of-magnitude-difference nucleobase selectivity and robustness to electrode-molecule orientation, as a promising readout quantifier for single-base resolution and chromosome-size-long single-read DNA sequencing. The proposed configurations are within experimental reach from the viewpoint of both nanofabrication and small current measurement.
T2  - ACS Applied Nano Materials
T1  - DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N‑Terminated Carbon Nanotube Electrodes
VL  - 3
IS  - 3
SP  - 3034
EP  - 3043
DO  - 10.1021/acsanm.0c00385
ER  - 

@article{
author = "Đurišić, Ivana and Dražić, Miloš S. and Tomović, Aleksandar Ž. and Spasenović, Marko and Šljivančanin, Željko and Jovanović, Vladimir P. and Žikić, Radomir",
year = "2020",
abstract = "Fast, reliable, and inexpensive DNA sequencing is an important pursuit in healthcare, especially in personalized medicine with possible deep societal impacts. Despite significant progress in various nanopore-based sequencing configurations, challenges that remain in resolution and chromosome-size-long readout call for new approaches. Here we found strong rectification in the transversal current during single-stranded DNA translocation through a nanopore with side-embedded N-terminated carbon nanotube electrodes. Employing density functional theory and nonequilibrium Green’s function formalisms, we show that the rectifying ratio (response to square pulses of alternating bias) bears high nucleobase specificity. Rectification arises because of bias-dependent resistance asymmetry on the deoxyribonucleotide−electrode interfaces. The asymmetry induces molecular charging and highest occupied molecular orbital pinning to the electrochemical potential of one of the electrodes, assisted by an in-gap electric-field effect caused by dipoles at the terminated electrode ends. We propose the rectifying ratio, due to its order-of-magnitude-difference nucleobase selectivity and robustness to electrode-molecule orientation, as a promising readout quantifier for single-base resolution and chromosome-size-long single-read DNA sequencing. The proposed configurations are within experimental reach from the viewpoint of both nanofabrication and small current measurement.",
journal = "ACS Applied Nano Materials",
title = "DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N‑Terminated Carbon Nanotube Electrodes",
volume = "3",
number = "3",
pages = "3034-3043",
doi = "10.1021/acsanm.0c00385"
}

Đurišić, I., Dražić, M. S., Tomović, A. Ž., Spasenović, M., Šljivančanin, Ž., Jovanović, V. P.,& Žikić, R.. (2020). DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N‑Terminated Carbon Nanotube Electrodes. in ACS Applied Nano Materials, 3(3), 3034-3043.
https://doi.org/10.1021/acsanm.0c00385

Đurišić I, Dražić MS, Tomović AŽ, Spasenović M, Šljivančanin Ž, Jovanović VP, Žikić R. DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N‑Terminated Carbon Nanotube Electrodes. in ACS Applied Nano Materials. 2020;3(3):3034-3043.
doi:10.1021/acsanm.0c00385 .

Đurišić, Ivana, Dražić, Miloš S., Tomović, Aleksandar Ž., Spasenović, Marko, Šljivančanin, Željko, Jovanović, Vladimir P., Žikić, Radomir, "DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N‑Terminated Carbon Nanotube Electrodes" in ACS Applied Nano Materials, 3, no. 3 (2020):3034-3043,
https://doi.org/10.1021/acsanm.0c00385 . .

TY  - CONF
AU  - Stavrić, Srđan
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11889
AB  - Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. Study of Li atoms adsorbed at graphene clearly shows that Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface [1]. This was a motivation for the further investigation of Li adsorption at a number of different 2D materials. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene [2]. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer.
PB  - Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade
C3  - PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts
T1  - Understanding trends in lithium binding at two-dimensional materials
SP  - 184
EP  - 184
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11889
ER  - 

@conference{
author = "Stavrić, Srđan and Popović, Zoran S. and Šljivančanin, Željko",
year = "2019",
abstract = "Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. Study of Li atoms adsorbed at graphene clearly shows that Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface [1]. This was a motivation for the further investigation of Li adsorption at a number of different 2D materials. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene [2]. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade",
journal = "PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts",
title = "Understanding trends in lithium binding at two-dimensional materials",
pages = "184-184",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11889"
}

Stavrić, S., Popović, Z. S.,& Šljivančanin, Ž.. (2019). Understanding trends in lithium binding at two-dimensional materials. in PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences, University of Belgrade., 184-184.
https://hdl.handle.net/21.15107/rcub_vinar_11889

Stavrić S, Popović ZS, Šljivančanin Ž. Understanding trends in lithium binding at two-dimensional materials. in PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts. 2019;:184-184.
https://hdl.handle.net/21.15107/rcub_vinar_11889 .

Stavrić, Srđan, Popović, Zoran S., Šljivančanin, Željko, "Understanding trends in lithium binding at two-dimensional materials" in PHOTONICA2019 : 7th International School and Conference on Photonics & Machine Learning with Photonics Symposium : Book of abstracts (2019):184-184,
https://hdl.handle.net/21.15107/rcub_vinar_11889 .

TY  - JOUR
AU  - Singha, Aparajita
AU  - Donati, Fabio
AU  - Natterer, Fabian Donat
AU  - Wäckerlin, Christian
AU  - Stavrić, Srđan
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
AU  - Patthey, Francois
AU  - Brune, Harald
PY  - 2018
UR  - https://link.aps.org/doi/10.1103/PhysRevLett.121.257202
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8012
AB  - We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic compound of a lanthanide and a transition metal atom. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for 4f elements, we detect inelastic excitations with scanning tunneling spectroscopy and prove their magnetic origin by applying an external magnetic field. In combination with density functional theory and spin Hamiltonian analysis, we determine the magnetic level distribution, as well as sign and magnitude of the exchange interaction between the two atoms. In contrast to typical 4f-3d bulk compounds, we find ferromagnetic coupling in the dimer. © 2018 American Physical Society.
T2  - Physical Review Letters
T1  - Spin Excitations in a 4f−3d Heterodimer on MgO
VL  - 121
IS  - 25
SP  - 257202
DO  - 10.1103/PhysRevLett.121.257202
ER  - 

@article{
author = "Singha, Aparajita and Donati, Fabio and Natterer, Fabian Donat and Wäckerlin, Christian and Stavrić, Srđan and Popović, Zoran S. and Šljivančanin, Željko and Patthey, Francois and Brune, Harald",
year = "2018",
abstract = "We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic compound of a lanthanide and a transition metal atom. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for 4f elements, we detect inelastic excitations with scanning tunneling spectroscopy and prove their magnetic origin by applying an external magnetic field. In combination with density functional theory and spin Hamiltonian analysis, we determine the magnetic level distribution, as well as sign and magnitude of the exchange interaction between the two atoms. In contrast to typical 4f-3d bulk compounds, we find ferromagnetic coupling in the dimer. © 2018 American Physical Society.",
journal = "Physical Review Letters",
title = "Spin Excitations in a 4f−3d Heterodimer on MgO",
volume = "121",
number = "25",
pages = "257202",
doi = "10.1103/PhysRevLett.121.257202"
}

Singha, A., Donati, F., Natterer, F. D., Wäckerlin, C., Stavrić, S., Popović, Z. S., Šljivančanin, Ž., Patthey, F.,& Brune, H.. (2018). Spin Excitations in a 4f−3d Heterodimer on MgO. in Physical Review Letters, 121(25), 257202.
https://doi.org/10.1103/PhysRevLett.121.257202

Singha A, Donati F, Natterer FD, Wäckerlin C, Stavrić S, Popović ZS, Šljivančanin Ž, Patthey F, Brune H. Spin Excitations in a 4f−3d Heterodimer on MgO. in Physical Review Letters. 2018;121(25):257202.
doi:10.1103/PhysRevLett.121.257202 .

Singha, Aparajita, Donati, Fabio, Natterer, Fabian Donat, Wäckerlin, Christian, Stavrić, Srđan, Popović, Zoran S., Šljivančanin, Željko, Patthey, Francois, Brune, Harald, "Spin Excitations in a 4f−3d Heterodimer on MgO" in Physical Review Letters, 121, no. 25 (2018):257202,
https://doi.org/10.1103/PhysRevLett.121.257202 . .

TY  - JOUR
AU  - Stavrić, Srđan
AU  - Popović, Zoran S.
AU  - Šljivančanin, Željko
PY  - 2018
UR  - https://link.aps.org/doi/10.1103/PhysRevMaterials.2.114007
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8046
AB  - Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer. © 2018 American Physical Society.
T2  - Physical Review Materials
T1  - Understanding trends in lithium binding at two-dimensional materials
VL  - 2
IS  - 11
SP  - 114007
DO  - 10.1103/PhysRevMaterials.2.114007
ER  - 

@article{
author = "Stavrić, Srđan and Popović, Zoran S. and Šljivančanin, Željko",
year = "2018",
abstract = "Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer. © 2018 American Physical Society.",
journal = "Physical Review Materials",
title = "Understanding trends in lithium binding at two-dimensional materials",
volume = "2",
number = "11",
pages = "114007",
doi = "10.1103/PhysRevMaterials.2.114007"
}

Stavrić, S., Popović, Z. S.,& Šljivančanin, Ž.. (2018). Understanding trends in lithium binding at two-dimensional materials. in Physical Review Materials, 2(11), 114007.
https://doi.org/10.1103/PhysRevMaterials.2.114007

Stavrić S, Popović ZS, Šljivančanin Ž. Understanding trends in lithium binding at two-dimensional materials. in Physical Review Materials. 2018;2(11):114007.
doi:10.1103/PhysRevMaterials.2.114007 .

Stavrić, Srđan, Popović, Zoran S., Šljivančanin, Željko, "Understanding trends in lithium binding at two-dimensional materials" in Physical Review Materials, 2, no. 11 (2018):114007,
https://doi.org/10.1103/PhysRevMaterials.2.114007 . .

TY  - CONF
AU  - Stavrić, Srđan
AU  - Belić, Milivoj R.
AU  - Šljivančanin, Željko
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10949
AB  - Graphene (G) and other recently synthesized two-dimensional (2D) crystals show diverse structural and electronic properties. A novel class of materials with unique features can be manufactured by assembling individual layers of these 2D materials. For example G/MoS2 heterostructures combine excellent conductivity and transparency of G with high optical activity in visible light of MoS2. Understanding interaction of 2D materials and their heterostructures with metals is of critical importance for their technological applications. Employing density functional theory we studied microscopic mechanisms governing initial stages of growth of three selected metals (Li, Ti and Ca) on G.Tendency towards planar or 3D growth is rationalized based on description of the interaction between metal adatoms, as well as adsorption geometries of their trimers and tetramers. In addition to this we investigated G/MoS2 intercalation with Au and found strong tendency of gold intercalants to form planar structures.
PB  - Belgrade : Institute of Physics Belgrade
C3  - PHOTONICA2017 : 6th International School and Conference on Photonics and COST actions: MP1406 and MP1402 : Program and the book of abstracts
T1  - Planar versus three-dimensional growth of metal nanostructures at 2D heterostructures
SP  - 211
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10949
ER  - 

@conference{
author = "Stavrić, Srđan and Belić, Milivoj R. and Šljivančanin, Željko",
year = "2017",
abstract = "Graphene (G) and other recently synthesized two-dimensional (2D) crystals show diverse structural and electronic properties. A novel class of materials with unique features can be manufactured by assembling individual layers of these 2D materials. For example G/MoS2 heterostructures combine excellent conductivity and transparency of G with high optical activity in visible light of MoS2. Understanding interaction of 2D materials and their heterostructures with metals is of critical importance for their technological applications. Employing density functional theory we studied microscopic mechanisms governing initial stages of growth of three selected metals (Li, Ti and Ca) on G.Tendency towards planar or 3D growth is rationalized based on description of the interaction between metal adatoms, as well as adsorption geometries of their trimers and tetramers. In addition to this we investigated G/MoS2 intercalation with Au and found strong tendency of gold intercalants to form planar structures.",
publisher = "Belgrade : Institute of Physics Belgrade",
journal = "PHOTONICA2017 : 6th International School and Conference on Photonics and COST actions: MP1406 and MP1402 : Program and the book of abstracts",
title = "Planar versus three-dimensional growth of metal nanostructures at 2D heterostructures",
pages = "211",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10949"
}

Stavrić, S., Belić, M. R.,& Šljivančanin, Ž.. (2017). Planar versus three-dimensional growth of metal nanostructures at 2D heterostructures. in PHOTONICA2017 : 6th International School and Conference on Photonics and COST actions: MP1406 and MP1402 : Program and the book of abstracts
Belgrade : Institute of Physics Belgrade., 211.
https://hdl.handle.net/21.15107/rcub_vinar_10949

Stavrić S, Belić MR, Šljivančanin Ž. Planar versus three-dimensional growth of metal nanostructures at 2D heterostructures. in PHOTONICA2017 : 6th International School and Conference on Photonics and COST actions: MP1406 and MP1402 : Program and the book of abstracts. 2017;:211.
https://hdl.handle.net/21.15107/rcub_vinar_10949 .

Stavrić, Srđan, Belić, Milivoj R., Šljivančanin, Željko, "Planar versus three-dimensional growth of metal nanostructures at 2D heterostructures" in PHOTONICA2017 : 6th International School and Conference on Photonics and COST actions: MP1406 and MP1402 : Program and the book of abstracts (2017):211,
https://hdl.handle.net/21.15107/rcub_vinar_10949 .

TY  - JOUR
AU  - Fernandes, Edgar
AU  - Donati, Fabio
AU  - Patthey, Francois
AU  - Stavrić, Srđan
AU  - Šljivančanin, Željko
AU  - Brune, Harald
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1645
AB  - We use Ca doping during growth of one-and two-monolayer-thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer with images of the adsorbates and the substitutional Ca atoms taken at larger tip-sample distance. For Ho atoms, the adsorption sites depend on MgO thickness. On the monolayer, they are distributed on the O and bridge sites according to the abundance of those sites, 1/3 and 2/3, respectively. On the MgO bilayer, Ho atoms populate almost exclusively the O site. A third species adsorbed on Mg is predicted by density functional theory and can be created by atomic manipulation. Au atoms adsorb on the bridge sites for both MgO thicknesses, while Co and Fe atoms prefer the O sites, again for both thicknesses.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Adsorption sites of individual metal atoms on ultrathin MgO(100) films
VL  - 96
IS  - 4
DO  - 10.1103/PhysRevB.96.045419
ER  - 

@article{
author = "Fernandes, Edgar and Donati, Fabio and Patthey, Francois and Stavrić, Srđan and Šljivančanin, Željko and Brune, Harald",
year = "2017",
abstract = "We use Ca doping during growth of one-and two-monolayer-thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer with images of the adsorbates and the substitutional Ca atoms taken at larger tip-sample distance. For Ho atoms, the adsorption sites depend on MgO thickness. On the monolayer, they are distributed on the O and bridge sites according to the abundance of those sites, 1/3 and 2/3, respectively. On the MgO bilayer, Ho atoms populate almost exclusively the O site. A third species adsorbed on Mg is predicted by density functional theory and can be created by atomic manipulation. Au atoms adsorb on the bridge sites for both MgO thicknesses, while Co and Fe atoms prefer the O sites, again for both thicknesses.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Adsorption sites of individual metal atoms on ultrathin MgO(100) films",
volume = "96",
number = "4",
doi = "10.1103/PhysRevB.96.045419"
}

Fernandes, E., Donati, F., Patthey, F., Stavrić, S., Šljivančanin, Ž.,& Brune, H.. (2017). Adsorption sites of individual metal atoms on ultrathin MgO(100) films. in Physical Review B: Condensed Matter and Materials Physics, 96(4).
https://doi.org/10.1103/PhysRevB.96.045419

Fernandes E, Donati F, Patthey F, Stavrić S, Šljivančanin Ž, Brune H. Adsorption sites of individual metal atoms on ultrathin MgO(100) films. in Physical Review B: Condensed Matter and Materials Physics. 2017;96(4).
doi:10.1103/PhysRevB.96.045419 .

Fernandes, Edgar, Donati, Fabio, Patthey, Francois, Stavrić, Srđan, Šljivančanin, Željko, Brune, Harald, "Adsorption sites of individual metal atoms on ultrathin MgO(100) films" in Physical Review B: Condensed Matter and Materials Physics, 96, no. 4 (2017),
https://doi.org/10.1103/PhysRevB.96.045419 . .

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Belić, Milivoj R.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1842
AB  - Preparation of single-atom-thick layers of ordinary metals has been a challenging task since their closely packed atoms lack layered structure with highly anisotropic bonding. Using computational modeling based on density functional theory we showed that graphene/MoS2 heterostructures can be used as suitable templates to grow stable two-dimensional (2D) clusters, as well as extended monoatomic layers of metals with nonlayered structure in the bulk. Considering gold and lithium as two metals with markedly different properties, we found that Li intercalants strengthen coupling between graphene (G) and MoS2, mainly due to electrostatic attraction of 2D materials with positively charged Li atoms. However, intercalation with large Au atoms gives rise to a significant increase in the distance between G and MoS2 and thus, weakens their interaction. In addition to strong preference for 2D growth, we demonstrated that Au intercalants weakly interact with both G and MoS2, and hence G/MoS2 vertical heterostructures could be a promising framework to prepare gold 2D structures with electronic properties closely resembling those of the hypothetical free-standing hexagonal gold monolayer.
T2  - Physical Review Materials
T1  - Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations
VL  - 1
IS  - 4
DO  - 10.1103/PhysRevMaterials.1.044003
ER  - 

@article{
author = "Šljivančanin, Željko and Belić, Milivoj R.",
year = "2017",
abstract = "Preparation of single-atom-thick layers of ordinary metals has been a challenging task since their closely packed atoms lack layered structure with highly anisotropic bonding. Using computational modeling based on density functional theory we showed that graphene/MoS2 heterostructures can be used as suitable templates to grow stable two-dimensional (2D) clusters, as well as extended monoatomic layers of metals with nonlayered structure in the bulk. Considering gold and lithium as two metals with markedly different properties, we found that Li intercalants strengthen coupling between graphene (G) and MoS2, mainly due to electrostatic attraction of 2D materials with positively charged Li atoms. However, intercalation with large Au atoms gives rise to a significant increase in the distance between G and MoS2 and thus, weakens their interaction. In addition to strong preference for 2D growth, we demonstrated that Au intercalants weakly interact with both G and MoS2, and hence G/MoS2 vertical heterostructures could be a promising framework to prepare gold 2D structures with electronic properties closely resembling those of the hypothetical free-standing hexagonal gold monolayer.",
journal = "Physical Review Materials",
title = "Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations",
volume = "1",
number = "4",
doi = "10.1103/PhysRevMaterials.1.044003"
}

Šljivančanin, Ž.,& Belić, M. R.. (2017). Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations. in Physical Review Materials, 1(4).
https://doi.org/10.1103/PhysRevMaterials.1.044003

Šljivančanin Ž, Belić MR. Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations. in Physical Review Materials. 2017;1(4).
doi:10.1103/PhysRevMaterials.1.044003 .

Šljivančanin, Željko, Belić, Milivoj R., "Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations" in Physical Review Materials, 1, no. 4 (2017),
https://doi.org/10.1103/PhysRevMaterials.1.044003 . .

TY  - JOUR
AU  - Donati, Fabio
AU  - Rusponi, S.
AU  - Stepanow, S.
AU  - Waeckerlin, C.
AU  - Singha, Aparajita
AU  - Persichetti, L.
AU  - Baltic, R.
AU  - Diller, K.
AU  - Patthey, Francois
AU  - Fernandes, E.
AU  - Dreiser, J.
AU  - Šljivančanin, Željko
AU  - Kummer, K.
AU  - Nistor, C.
AU  - Gambardella, P.
AU  - Brune, Harald
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1012
AB  - A permanent magnet retains a substantial fraction of its saturation magnetization in the absence of an external magnetic field. Realizing magnetic remanence in a single atom allows for storing and processing information in the smallest unit of matter. We show that individual holmium (Ho) atoms adsorbed on ultrathin MgO(100) layers on Ag(100) exhibit magnetic remanence up to a temperature of 30 kelvin and a relaxation time of 1500 seconds at 10 kelvin. This extraordinary stability is achieved by the realization of a symmetry-protected magnetic ground state and by decoupling the Ho spin from the underlying metal by a tunnel barrier.
T2  - Science
T1  - Magnetic remanence in single atoms
VL  - 352
IS  - 6283
SP  - 318
EP  - 321
DO  - 10.1126/science.aad9898
ER  - 

@article{
author = "Donati, Fabio and Rusponi, S. and Stepanow, S. and Waeckerlin, C. and Singha, Aparajita and Persichetti, L. and Baltic, R. and Diller, K. and Patthey, Francois and Fernandes, E. and Dreiser, J. and Šljivančanin, Željko and Kummer, K. and Nistor, C. and Gambardella, P. and Brune, Harald",
year = "2016",
abstract = "A permanent magnet retains a substantial fraction of its saturation magnetization in the absence of an external magnetic field. Realizing magnetic remanence in a single atom allows for storing and processing information in the smallest unit of matter. We show that individual holmium (Ho) atoms adsorbed on ultrathin MgO(100) layers on Ag(100) exhibit magnetic remanence up to a temperature of 30 kelvin and a relaxation time of 1500 seconds at 10 kelvin. This extraordinary stability is achieved by the realization of a symmetry-protected magnetic ground state and by decoupling the Ho spin from the underlying metal by a tunnel barrier.",
journal = "Science",
title = "Magnetic remanence in single atoms",
volume = "352",
number = "6283",
pages = "318-321",
doi = "10.1126/science.aad9898"
}

Donati, F., Rusponi, S., Stepanow, S., Waeckerlin, C., Singha, A., Persichetti, L., Baltic, R., Diller, K., Patthey, F., Fernandes, E., Dreiser, J., Šljivančanin, Ž., Kummer, K., Nistor, C., Gambardella, P.,& Brune, H.. (2016). Magnetic remanence in single atoms. in Science, 352(6283), 318-321.
https://doi.org/10.1126/science.aad9898

Donati F, Rusponi S, Stepanow S, Waeckerlin C, Singha A, Persichetti L, Baltic R, Diller K, Patthey F, Fernandes E, Dreiser J, Šljivančanin Ž, Kummer K, Nistor C, Gambardella P, Brune H. Magnetic remanence in single atoms. in Science. 2016;352(6283):318-321.
doi:10.1126/science.aad9898 .

Donati, Fabio, Rusponi, S., Stepanow, S., Waeckerlin, C., Singha, Aparajita, Persichetti, L., Baltic, R., Diller, K., Patthey, Francois, Fernandes, E., Dreiser, J., Šljivančanin, Željko, Kummer, K., Nistor, C., Gambardella, P., Brune, Harald, "Magnetic remanence in single atoms" in Science, 352, no. 6283 (2016):318-321,
https://doi.org/10.1126/science.aad9898 . .

TY  - JOUR
AU  - Stavrić, Srđan
AU  - Belić, Milivoj R.
AU  - Šljivančanin, Željko
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/843
AB  - Employing density functional theory we studied microscopic mechanisms governing initial stages of growth of three selected metals (Li, Ti and Ca) on graphene. Tendency towards planar or three-dimensional (3D) growth is rationalized based on atomic-scale description of the interaction between metal adatoms, as well as adsorption geometries of their trimers and tetramers. Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface, in a sharp contrast with atoms of transition metal Ti which gather into densely-packed 3D clusters due to a strong short-ranged metal-metal attraction. Modest attractive interaction between Ca adsorbates enable formation of monoatomic films with the local coverage of 1/6 monolayer. Since Ca adsorbates induce nearly three-fold increase in adhesion energy between graphene layers, Ca intercalated carbon sheet falls into category of functionalized materials with promising properties for engineering high quality contacts in vertical heterostructures of two-dimensional materials. (C) 2015 Elsevier Ltd. All rights reserved.
T2  - Carbon
T1  - Planar versus three-dimensional growth of metal nanostructures at graphene
VL  - 96
SP  - 216
EP  - 222
DO  - 10.1016/j.carbon.2015.09.062
ER  - 

@article{
author = "Stavrić, Srđan and Belić, Milivoj R. and Šljivančanin, Željko",
year = "2016",
abstract = "Employing density functional theory we studied microscopic mechanisms governing initial stages of growth of three selected metals (Li, Ti and Ca) on graphene. Tendency towards planar or three-dimensional (3D) growth is rationalized based on atomic-scale description of the interaction between metal adatoms, as well as adsorption geometries of their trimers and tetramers. Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface, in a sharp contrast with atoms of transition metal Ti which gather into densely-packed 3D clusters due to a strong short-ranged metal-metal attraction. Modest attractive interaction between Ca adsorbates enable formation of monoatomic films with the local coverage of 1/6 monolayer. Since Ca adsorbates induce nearly three-fold increase in adhesion energy between graphene layers, Ca intercalated carbon sheet falls into category of functionalized materials with promising properties for engineering high quality contacts in vertical heterostructures of two-dimensional materials. (C) 2015 Elsevier Ltd. All rights reserved.",
journal = "Carbon",
title = "Planar versus three-dimensional growth of metal nanostructures at graphene",
volume = "96",
pages = "216-222",
doi = "10.1016/j.carbon.2015.09.062"
}

Stavrić, S., Belić, M. R.,& Šljivančanin, Ž.. (2016). Planar versus three-dimensional growth of metal nanostructures at graphene. in Carbon, 96, 216-222.
https://doi.org/10.1016/j.carbon.2015.09.062

Stavrić S, Belić MR, Šljivančanin Ž. Planar versus three-dimensional growth of metal nanostructures at graphene. in Carbon. 2016;96:216-222.
doi:10.1016/j.carbon.2015.09.062 .

Stavrić, Srđan, Belić, Milivoj R., Šljivančanin, Željko, "Planar versus three-dimensional growth of metal nanostructures at graphene" in Carbon, 96 (2016):216-222,
https://doi.org/10.1016/j.carbon.2015.09.062 . .

TY  - CONF
AU  - Lundie, Mark
AU  - Šljivančanin, Željko
AU  - Tomić, Stanko
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7094
AB  - The controlled and patterned reduction of graphene oxide offers a promising method to tune the electronic and optical properties of the material through a wide range. Using ab initio calculations in which the exact exchange energy from Hartree-Fock theory is combined with the exchange-correlation energy obtained from density functional theory (DFT), we studied the electronic, optical, and radiative recombination properties of reduced graphene oxide (rGO). Our model of rGO is based on epoxy functionalised graphene, within which small regions of pristine graphene are formed by reduction. We predict that the gap can be tuned from similar to 6.85 eV to similar to 0.25 eV in this manner and that the polarization selective absorption properties can be controlled by manipulating the symmetry of these graphene quantum dots. The optically active can therefore be tuned to ranges suitable for use either as the active medium or a transparent conducting oxide (TCO) in photovoltaic solar cells (PVSCs).
T1  - Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region
UR  - https://hdl.handle.net/21.15107/rcub_vinar_7094
ER  - 

@conference{
author = "Lundie, Mark and Šljivančanin, Željko and Tomić, Stanko",
year = "2015",
abstract = "The controlled and patterned reduction of graphene oxide offers a promising method to tune the electronic and optical properties of the material through a wide range. Using ab initio calculations in which the exact exchange energy from Hartree-Fock theory is combined with the exchange-correlation energy obtained from density functional theory (DFT), we studied the electronic, optical, and radiative recombination properties of reduced graphene oxide (rGO). Our model of rGO is based on epoxy functionalised graphene, within which small regions of pristine graphene are formed by reduction. We predict that the gap can be tuned from similar to 6.85 eV to similar to 0.25 eV in this manner and that the polarization selective absorption properties can be controlled by manipulating the symmetry of these graphene quantum dots. The optically active can therefore be tuned to ranges suitable for use either as the active medium or a transparent conducting oxide (TCO) in photovoltaic solar cells (PVSCs).",
title = "Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region",
url = "https://hdl.handle.net/21.15107/rcub_vinar_7094"
}

Lundie, M., Šljivančanin, Ž.,& Tomić, S.. (2015). Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region. .
https://hdl.handle.net/21.15107/rcub_vinar_7094

Lundie M, Šljivančanin Ž, Tomić S. Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region. 2015;.
https://hdl.handle.net/21.15107/rcub_vinar_7094 .

Lundie, Mark, Šljivančanin, Željko, Tomić, Stanko, "Absorption characteristics of reduced graphene oxide: application to TCO and solar cells active region" (2015),
https://hdl.handle.net/21.15107/rcub_vinar_7094 .

TY  - JOUR
AU  - Lundie, Mark
AU  - Šljivančanin, Željko
AU  - Tomić, Stanko
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/662
AB  - Controlled reduction of graphene oxide is an alternative and promising method to tune the electronic and optically active energy gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on hybrid density functional theory, that combine the Hartree-Fock method with the generalized gradient approximation (GGA), we investigated the electronic, optical, and radiative recombination properties of partially reduced graphene oxide, modelled as small islands of pristine graphene formed in an infinite sheet of graphene oxide. We predict that tuning of optically active gaps, in the wide range from similar to 6.5 eV to similar to 0.25 eV, followed by the electron radiative transition times in the range from ns to mu s, can be effected by controlling the level of oxidization.
T2  - Journal of Materials Chemistry. C
T1  - Electronic and optical properties of reduced graphene oxide
VL  - 3
IS  - 29
SP  - 7632
EP  - 7641
DO  - 10.1039/c5tc00437c
ER  - 

@article{
author = "Lundie, Mark and Šljivančanin, Željko and Tomić, Stanko",
year = "2015",
abstract = "Controlled reduction of graphene oxide is an alternative and promising method to tune the electronic and optically active energy gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on hybrid density functional theory, that combine the Hartree-Fock method with the generalized gradient approximation (GGA), we investigated the electronic, optical, and radiative recombination properties of partially reduced graphene oxide, modelled as small islands of pristine graphene formed in an infinite sheet of graphene oxide. We predict that tuning of optically active gaps, in the wide range from similar to 6.5 eV to similar to 0.25 eV, followed by the electron radiative transition times in the range from ns to mu s, can be effected by controlling the level of oxidization.",
journal = "Journal of Materials Chemistry. C",
title = "Electronic and optical properties of reduced graphene oxide",
volume = "3",
number = "29",
pages = "7632-7641",
doi = "10.1039/c5tc00437c"
}

Lundie, M., Šljivančanin, Ž.,& Tomić, S.. (2015). Electronic and optical properties of reduced graphene oxide. in Journal of Materials Chemistry. C, 3(29), 7632-7641.
https://doi.org/10.1039/c5tc00437c

Lundie M, Šljivančanin Ž, Tomić S. Electronic and optical properties of reduced graphene oxide. in Journal of Materials Chemistry. C. 2015;3(29):7632-7641.
doi:10.1039/c5tc00437c .

Lundie, Mark, Šljivančanin, Željko, Tomić, Stanko, "Electronic and optical properties of reduced graphene oxide" in Journal of Materials Chemistry. C, 3, no. 29 (2015):7632-7641,
https://doi.org/10.1039/c5tc00437c . .

TY  - JOUR
AU  - Makarova, T. L.
AU  - Shelankov, A. L.
AU  - Zyrianova, A. A.
AU  - Veinger, A. I.
AU  - Tisnek, T. V.
AU  - Laehderanta, E.
AU  - Shames, A. I.
AU  - Okotrub, A. V.
AU  - Bulusheva, L. G.
AU  - Chekhova, G. N.
AU  - Pinakov, D. V.
AU  - Asanov, I. P.
AU  - Šljivančanin, Željko
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/257
AB  - Development of graphene spintronic devices relies on transforming it into a material with a spin order. Attempts to make graphene magnetic by introducing zigzag edge states have failed due to energetically unstable structure of torn zigzag edges. Here, we report on the formation of nanoridges, i.e., stable crystallographically oriented fluorine monoatomic chains, and provide experimental evidence for strongly coupled magnetic states at the graphene-fluorographene interfaces. From the first principle calculations, the spins at the localized edge states are ferromagnetically ordered within each of the zigzag interface whereas the spin interaction across a nanoridge is antiferromagnetic. Magnetic susceptibility data agree with this physical picture and exhibit behaviour typical of quantum spin-ladder system with ferromagnetic legs and antiferromagnetic rungs. The exchange coupling constant along the rungs is measured to be 450 K. The coupling is strong enough to consider graphene with fluorine nanoridges as a candidate for a room temperature spintronics material.
T2  - Scientific Reports
T1  - Edge state magnetism in zigzag-interfaced graphene via spin susceptibility measurements
VL  - 5
DO  - 10.1038/srep13382
ER  - 

@article{
author = "Makarova, T. L. and Shelankov, A. L. and Zyrianova, A. A. and Veinger, A. I. and Tisnek, T. V. and Laehderanta, E. and Shames, A. I. and Okotrub, A. V. and Bulusheva, L. G. and Chekhova, G. N. and Pinakov, D. V. and Asanov, I. P. and Šljivančanin, Željko",
year = "2015",
abstract = "Development of graphene spintronic devices relies on transforming it into a material with a spin order. Attempts to make graphene magnetic by introducing zigzag edge states have failed due to energetically unstable structure of torn zigzag edges. Here, we report on the formation of nanoridges, i.e., stable crystallographically oriented fluorine monoatomic chains, and provide experimental evidence for strongly coupled magnetic states at the graphene-fluorographene interfaces. From the first principle calculations, the spins at the localized edge states are ferromagnetically ordered within each of the zigzag interface whereas the spin interaction across a nanoridge is antiferromagnetic. Magnetic susceptibility data agree with this physical picture and exhibit behaviour typical of quantum spin-ladder system with ferromagnetic legs and antiferromagnetic rungs. The exchange coupling constant along the rungs is measured to be 450 K. The coupling is strong enough to consider graphene with fluorine nanoridges as a candidate for a room temperature spintronics material.",
journal = "Scientific Reports",
title = "Edge state magnetism in zigzag-interfaced graphene via spin susceptibility measurements",
volume = "5",
doi = "10.1038/srep13382"
}

Makarova, T. L., Shelankov, A. L., Zyrianova, A. A., Veinger, A. I., Tisnek, T. V., Laehderanta, E., Shames, A. I., Okotrub, A. V., Bulusheva, L. G., Chekhova, G. N., Pinakov, D. V., Asanov, I. P.,& Šljivančanin, Ž.. (2015). Edge state magnetism in zigzag-interfaced graphene via spin susceptibility measurements. in Scientific Reports, 5.
https://doi.org/10.1038/srep13382

Makarova TL, Shelankov AL, Zyrianova AA, Veinger AI, Tisnek TV, Laehderanta E, Shames AI, Okotrub AV, Bulusheva LG, Chekhova GN, Pinakov DV, Asanov IP, Šljivančanin Ž. Edge state magnetism in zigzag-interfaced graphene via spin susceptibility measurements. in Scientific Reports. 2015;5.
doi:10.1038/srep13382 .

Makarova, T. L., Shelankov, A. L., Zyrianova, A. A., Veinger, A. I., Tisnek, T. V., Laehderanta, E., Shames, A. I., Okotrub, A. V., Bulusheva, L. G., Chekhova, G. N., Pinakov, D. V., Asanov, I. P., Šljivančanin, Željko, "Edge state magnetism in zigzag-interfaced graphene via spin susceptibility measurements" in Scientific Reports, 5 (2015),
https://doi.org/10.1038/srep13382 . .

TY  - JOUR
AU  - Krsmanovic, Radisav S.
AU  - Šljivančanin, Željko
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/6084
AB  - We applied density functional theory (DFT) to investigate structural and electronic properties, as well as the reactivity of in-plane heterostructures composed of graphene and hexagonal boron nitride (h-BN). The calculations demonstrate a strong tendency of graphene and h-BN to minimize the number of C-N and C-B bonds and thus to segregate into homogeneous domains. A simple bond model, with parameters obtained from DFT calculations, is used to describe trends in the formation energies of the studied heterostructures. We show that the electronic properties of the BN clusters embedded into graphene qualitatively resemble those of graphene antidot lattices. The calculations also reveal that the h-BN monolayer doped with small graphene clusters is a material with the band gap tunable over an energy range of several electron volts, since the band gap values strongly depend on the size of embedded graphene quantum dots. The reactivity of the graphene/h-BN heterostructures is quantified using H atoms as a probe. We found a strong increase of the H binding energy in the heterostructures, where localized electronic states appear in the vicinity of the Fermi level. The highest value of 2.31 eV, calculated for the ideal zigzag graphene/h-BN interface, is approximately three times larger compared to the H atom binding energy at an infinite graphene sheet.
T2  - Journal of Physical Chemistry. C
T1  - Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride
VL  - 118
IS  - 29
SP  - 16104
EP  - 16112
DO  - 10.1021/jp501581g
ER  - 

@article{
author = "Krsmanovic, Radisav S. and Šljivančanin, Željko",
year = "2014",
abstract = "We applied density functional theory (DFT) to investigate structural and electronic properties, as well as the reactivity of in-plane heterostructures composed of graphene and hexagonal boron nitride (h-BN). The calculations demonstrate a strong tendency of graphene and h-BN to minimize the number of C-N and C-B bonds and thus to segregate into homogeneous domains. A simple bond model, with parameters obtained from DFT calculations, is used to describe trends in the formation energies of the studied heterostructures. We show that the electronic properties of the BN clusters embedded into graphene qualitatively resemble those of graphene antidot lattices. The calculations also reveal that the h-BN monolayer doped with small graphene clusters is a material with the band gap tunable over an energy range of several electron volts, since the band gap values strongly depend on the size of embedded graphene quantum dots. The reactivity of the graphene/h-BN heterostructures is quantified using H atoms as a probe. We found a strong increase of the H binding energy in the heterostructures, where localized electronic states appear in the vicinity of the Fermi level. The highest value of 2.31 eV, calculated for the ideal zigzag graphene/h-BN interface, is approximately three times larger compared to the H atom binding energy at an infinite graphene sheet.",
journal = "Journal of Physical Chemistry. C",
title = "Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride",
volume = "118",
number = "29",
pages = "16104-16112",
doi = "10.1021/jp501581g"
}

Krsmanovic, R. S.,& Šljivančanin, Ž.. (2014). Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride. in Journal of Physical Chemistry. C, 118(29), 16104-16112.
https://doi.org/10.1021/jp501581g

Krsmanovic RS, Šljivančanin Ž. Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride. in Journal of Physical Chemistry. C. 2014;118(29):16104-16112.
doi:10.1021/jp501581g .

Krsmanovic, Radisav S., Šljivančanin, Željko, "Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride" in Journal of Physical Chemistry. C, 118, no. 29 (2014):16104-16112,
https://doi.org/10.1021/jp501581g . .

TY  - CONF
AU  - Lundie, Mark
AU  - Šljivančanin, Željko
AU  - Tomić, Stanko
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7041
AB  - The utilisation of graphene structures as photonics materials mandates that an optically active electronic energy gap be formed. Opening of a gap in graphene has been demonstrated by functionalisation with H, F, or O atoms, while experimental observations of graphene oxide have hinted at interesting optical properties, with the potential for absorption of visible light. As such, our analysis is focused on O functionalisation of graphene. We present results from extensive ab initio and hybrid DFT calculations, demonstrating the creation of an optically active gap.
C3  - Journal of Physics: Conference Series
T1  - Analysis of energy gap opening in graphene oxide
VL  - 526
DO  - 10.1088/1742-6596/526/1/012003
ER  - 

@conference{
author = "Lundie, Mark and Šljivančanin, Željko and Tomić, Stanko",
year = "2014",
abstract = "The utilisation of graphene structures as photonics materials mandates that an optically active electronic energy gap be formed. Opening of a gap in graphene has been demonstrated by functionalisation with H, F, or O atoms, while experimental observations of graphene oxide have hinted at interesting optical properties, with the potential for absorption of visible light. As such, our analysis is focused on O functionalisation of graphene. We present results from extensive ab initio and hybrid DFT calculations, demonstrating the creation of an optically active gap.",
journal = "Journal of Physics: Conference Series",
title = "Analysis of energy gap opening in graphene oxide",
volume = "526",
doi = "10.1088/1742-6596/526/1/012003"
}

Lundie, M., Šljivančanin, Ž.,& Tomić, S.. (2014). Analysis of energy gap opening in graphene oxide. in Journal of Physics: Conference Series, 526.
https://doi.org/10.1088/1742-6596/526/1/012003

Lundie M, Šljivančanin Ž, Tomić S. Analysis of energy gap opening in graphene oxide. in Journal of Physics: Conference Series. 2014;526.
doi:10.1088/1742-6596/526/1/012003 .

Lundie, Mark, Šljivančanin, Željko, Tomić, Stanko, "Analysis of energy gap opening in graphene oxide" in Journal of Physics: Conference Series, 526 (2014),
https://doi.org/10.1088/1742-6596/526/1/012003 . .

TY  - JOUR
AU  - Lundie, Mark J.
AU  - Tomić, Stanko
AU  - Šljivančanin, Željko
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7059
AB  - Controlled reduction of graphene oxide (GO) is a promising method to tune the electronic band gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on density functional theory at the generalized gradient approximation level, we investigated electronic properties of partially reduced graphene oxide, modelled as periodic array of small islands of pristine graphene embedded in an infinite sheet of GO. The calculations demonstrated that, by varying the size of the graphene islands from two to eight carbon atoms, it was possible to tune the electronic band gap in a range from 4.38 to 1.31 eV, which is of great importance to the utilization of graphene-based materials in photonic devices.
T2  - Physica Scripta
T1  - Ab initio study of structural and electronic properties of partially reduced graphene oxide
VL  - T162
DO  - 10.1088/0031-8949/2014/T162/014019
ER  - 

@article{
author = "Lundie, Mark J. and Tomić, Stanko and Šljivančanin, Željko",
year = "2014",
abstract = "Controlled reduction of graphene oxide (GO) is a promising method to tune the electronic band gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on density functional theory at the generalized gradient approximation level, we investigated electronic properties of partially reduced graphene oxide, modelled as periodic array of small islands of pristine graphene embedded in an infinite sheet of GO. The calculations demonstrated that, by varying the size of the graphene islands from two to eight carbon atoms, it was possible to tune the electronic band gap in a range from 4.38 to 1.31 eV, which is of great importance to the utilization of graphene-based materials in photonic devices.",
journal = "Physica Scripta",
title = "Ab initio study of structural and electronic properties of partially reduced graphene oxide",
volume = "T162",
doi = "10.1088/0031-8949/2014/T162/014019"
}

Lundie, M. J., Tomić, S.,& Šljivančanin, Ž.. (2014). Ab initio study of structural and electronic properties of partially reduced graphene oxide. in Physica Scripta, T162.
https://doi.org/10.1088/0031-8949/2014/T162/014019

Lundie MJ, Tomić S, Šljivančanin Ž. Ab initio study of structural and electronic properties of partially reduced graphene oxide. in Physica Scripta. 2014;T162.
doi:10.1088/0031-8949/2014/T162/014019 .

Lundie, Mark J., Tomić, Stanko, Šljivančanin, Željko, "Ab initio study of structural and electronic properties of partially reduced graphene oxide" in Physica Scripta, T162 (2014),
https://doi.org/10.1088/0031-8949/2014/T162/014019 . .

TY  - JOUR
AU  - Šljivančanin, Željko
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/291
AB  - Few-atom gold clusters get trapped at the F-centers of MgO(100) and CaO(100) surfaces quickly upon deposition due to much stronger binding at the defects compared to the O-5c sites of the ideal terraces. Yet, our density functional theory (DFT) calculations reveal that their mobility is not fully suppressed since the Au dimers and trimers can diffuse at CaO(100) surface together with the F-centers they are bound to, along paths with activation energies not higher than 1.0 eV. The low energy paths are enabled by combined effects of high electron affinity of Au, the modest strength of the bonds within Au clusters, and a favorable topology of the point-defect electronic states along the paths. For other metals, the same diffusion mechanism is less effective than for gold.
T2  - Journal of Physical Chemistry. C
T1  - Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces
VL  - 118
IS  - 49
SP  - 28720
EP  - 28724
DO  - 10.1021/jp509970y
ER  - 

@article{
author = "Šljivančanin, Željko",
year = "2014",
abstract = "Few-atom gold clusters get trapped at the F-centers of MgO(100) and CaO(100) surfaces quickly upon deposition due to much stronger binding at the defects compared to the O-5c sites of the ideal terraces. Yet, our density functional theory (DFT) calculations reveal that their mobility is not fully suppressed since the Au dimers and trimers can diffuse at CaO(100) surface together with the F-centers they are bound to, along paths with activation energies not higher than 1.0 eV. The low energy paths are enabled by combined effects of high electron affinity of Au, the modest strength of the bonds within Au clusters, and a favorable topology of the point-defect electronic states along the paths. For other metals, the same diffusion mechanism is less effective than for gold.",
journal = "Journal of Physical Chemistry. C",
title = "Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces",
volume = "118",
number = "49",
pages = "28720-28724",
doi = "10.1021/jp509970y"
}

Šljivančanin, Ž.. (2014). Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces. in Journal of Physical Chemistry. C, 118(49), 28720-28724.
https://doi.org/10.1021/jp509970y

Šljivančanin Ž. Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces. in Journal of Physical Chemistry. C. 2014;118(49):28720-28724.
doi:10.1021/jp509970y .

Šljivančanin, Željko, "Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces" in Journal of Physical Chemistry. C, 118, no. 49 (2014):28720-28724,
https://doi.org/10.1021/jp509970y . .

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Milošević, Aleksandar S.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/5342
AB  - We used ab initio calculations based on density functional theory (DFT) to investigate the binding of atomic oxygen on graphene, considering adsorption structures with sizes varying from sub-nanometric clusters to infinite overlayers. From an extensive set of studied configurations of oxygen dimers, trimers and tetramers we demonstrated a strong tendency of adsorbates to form close-packed structures. In the high O coverage regime, corresponding to a C/O ratio of 2:1, we identified two very favorable structures with a distribution of O adatoms which enables both the hybridization of all C-2p(z) states from the graphene pi electron network with the O-2p states, as well as the minimization of the electrostatic repulsion between negatively charged O atoms attached to the same side of the graphene sheet. Using DFT results obtained for small clusters we constructed a simple model able to describe the energetics of the O islands with sizes beyond those that can be directly treated by first principles methods. (C) 2012 Elsevier Ltd. All rights reserved.
T2  - Carbon
T1  - Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface
VL  - 54
SP  - 482
EP  - 488
DO  - 10.1016/j.carbon.2012.12.008
ER  - 

@article{
author = "Šljivančanin, Željko and Milošević, Aleksandar S. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
abstract = "We used ab initio calculations based on density functional theory (DFT) to investigate the binding of atomic oxygen on graphene, considering adsorption structures with sizes varying from sub-nanometric clusters to infinite overlayers. From an extensive set of studied configurations of oxygen dimers, trimers and tetramers we demonstrated a strong tendency of adsorbates to form close-packed structures. In the high O coverage regime, corresponding to a C/O ratio of 2:1, we identified two very favorable structures with a distribution of O adatoms which enables both the hybridization of all C-2p(z) states from the graphene pi electron network with the O-2p states, as well as the minimization of the electrostatic repulsion between negatively charged O atoms attached to the same side of the graphene sheet. Using DFT results obtained for small clusters we constructed a simple model able to describe the energetics of the O islands with sizes beyond those that can be directly treated by first principles methods. (C) 2012 Elsevier Ltd. All rights reserved.",
journal = "Carbon",
title = "Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface",
volume = "54",
pages = "482-488",
doi = "10.1016/j.carbon.2012.12.008"
}

Šljivančanin, Ž., Milošević, A. S., Popović, Z. S.,& Vukajlović, F. R.. (2013). Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface. in Carbon, 54, 482-488.
https://doi.org/10.1016/j.carbon.2012.12.008

Šljivančanin Ž, Milošević AS, Popović ZS, Vukajlović FR. Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface. in Carbon. 2013;54:482-488.
doi:10.1016/j.carbon.2012.12.008 .

Šljivančanin, Željko, Milošević, Aleksandar S., Popović, Zoran S., Vukajlović, Filip R., "Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface" in Carbon, 54 (2013):482-488,
https://doi.org/10.1016/j.carbon.2012.12.008 . .