Electronic, transport and optical properties of nanostructured materials

Link to this page

info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171033/RS//

Electronic, transport and optical properties of nanostructured materials (en)
Електронске, транспортне и оптичке особине нанофазних материјала (sr)
Elektronske, transportne i optičke osobine nanofaznih materijala (sr_RS)
Authors

Publications

DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N‑Terminated Carbon Nanotube Electrodes

Đurišić, Ivana; Dražić, Miloš S.; Tomović, Aleksandar Ž.; Spasenović, Marko; Šljivančanin, Željko; Jovanović, Vladimir P.; Žikić, Radomir

(2020)

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",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/9097",
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.
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. ACS Applied Nano Materials. 2020;3(3):3034-3043
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" ACS Applied Nano Materials, 3, no. 3 (2020):3034-3043,
https://doi.org/10.1021/acsanm.0c00385 .
1
3
2
2

Understanding trends in lithium binding at two-dimensional materials

Stavrić, Srđan; Popović, Zoran S.; Šljivančanin, Željko

(2018)

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  - http://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",
url = "https://link.aps.org/doi/10.1103/PhysRevMaterials.2.114007, http://vinar.vin.bg.ac.rs/handle/123456789/8046",
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.
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. Physical Review Materials. 2018;2(11):114007
Stavrić Srđan, Popović Zoran S., Šljivančanin Željko, "Understanding trends in lithium binding at two-dimensional materials" Physical Review Materials, 2, no. 11 (2018):114007,
https://doi.org/10.1103/PhysRevMaterials.2.114007 .
3
3
4

Spin Excitations in a 4f−3d Heterodimer on MgO

Singha, Aparajita; Donati, Fabio; Natterer, Fabian Donat; Wäckerlin, Christian; Stavrić, Srđan; Popović, Zoran S.; Šljivančanin, Željko; Patthey, Francois; Brune, Harald

(2018)

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  - http://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",
url = "https://link.aps.org/doi/10.1103/PhysRevLett.121.257202, http://vinar.vin.bg.ac.rs/handle/123456789/8012",
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.
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. Physical Review Letters. 2018;121(25):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" Physical Review Letters, 121, no. 25 (2018):257202,
https://doi.org/10.1103/PhysRevLett.121.257202 .
1
2
2

Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations

Šljivančanin, Željko; Belić, Milivoj R.

(2017)

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Belić, Milivoj R.
PY  - 2017
UR  - http://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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1842",
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.
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. Physical Review Materials. 2017;1(4)
Šljivančanin Željko, Belić Milivoj R., "Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations" Physical Review Materials, 1, no. 4 (2017),
https://doi.org/10.1103/PhysRevMaterials.1.044003 .
9
10
11

Adsorption sites of individual metal atoms on ultrathin MgO(100) films

Fernandes, Edgar; Donati, Fabio; Patthey, Francois; Stavric, Srdjan; Šljivančanin, Željko; Brune, Harald

(2017)

TY  - JOUR
AU  - Fernandes, Edgar
AU  - Donati, Fabio
AU  - Patthey, Francois
AU  - Stavric, Srdjan
AU  - Šljivančanin, Željko
AU  - Brune, Harald
PY  - 2017
UR  - http://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 Stavric, Srdjan and Šljivančanin, Željko and Brune, Harald",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1645",
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., Stavric, S., Šljivančanin, Ž.,& Brune, H. (2017). Adsorption sites of individual metal atoms on ultrathin MgO(100) films.
Physical Review B: Condensed Matter and Materials Physics, 96(4).
https://doi.org/10.1103/PhysRevB.96.045419
Fernandes E, Donati F, Patthey F, Stavric S, Šljivančanin Ž, Brune H. Adsorption sites of individual metal atoms on ultrathin MgO(100) films. Physical Review B: Condensed Matter and Materials Physics. 2017;96(4)
Fernandes Edgar, Donati Fabio, Patthey Francois, Stavric Srdjan, Šljivančanin Željko, Brune Harald, "Adsorption sites of individual metal atoms on ultrathin MgO(100) films" Physical Review B: Condensed Matter and Materials Physics, 96, no. 4 (2017),
https://doi.org/10.1103/PhysRevB.96.045419 .
1
12
12
12

Magnetic remanence in single atoms

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

(2016)

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  - http://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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1012",
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.
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. Science. 2016;352(6283):318-321
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" Science, 352, no. 6283 (2016):318-321,
https://doi.org/10.1126/science.aad9898 .
210
170
154
159

Planar versus three-dimensional growth of metal nanostructures at graphene

Stavric, Srdjan; Belić, Milivoj R.; Šljivančanin, Željko

(2016)

TY  - JOUR
AU  - Stavric, Srdjan
AU  - Belić, Milivoj R.
AU  - Šljivančanin, Željko
PY  - 2016
UR  - http://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 = "Stavric, Srdjan and Belić, Milivoj R. and Šljivančanin, Željko",
year = "2016",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/843",
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"
}
Stavric, S., Belić, M. R.,& Šljivančanin, Ž. (2016). Planar versus three-dimensional growth of metal nanostructures at graphene.
Carbon, 96, 216-222.
https://doi.org/10.1016/j.carbon.2015.09.062
Stavric S, Belić MR, Šljivančanin Ž. Planar versus three-dimensional growth of metal nanostructures at graphene. Carbon. 2016;96:216-222
Stavric Srdjan, Belić Milivoj R., Šljivančanin Željko, "Planar versus three-dimensional growth of metal nanostructures at graphene" Carbon, 96 (2016):216-222,
https://doi.org/10.1016/j.carbon.2015.09.062 .
3
3
3

Edge state magnetism in zigzag-interfaced graphene via spin susceptibility measurements

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

(2015)

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  - http://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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/257",
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.
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. Scientific Reports. 2015;5
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" Scientific Reports, 5 (2015),
https://doi.org/10.1038/srep13382 .
31
29
29

Electronic and optical properties of reduced graphene oxide

Lundie, Mark; Šljivančanin, Željko; Tomic, Stanko

(2015)

TY  - JOUR
AU  - Lundie, Mark
AU  - Šljivančanin, Željko
AU  - Tomic, Stanko
PY  - 2015
UR  - http://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 Tomic, Stanko",
year = "2015",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/662",
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.,& Tomic, S. (2015). Electronic and optical properties of reduced graphene oxide.
Journal of Materials Chemistry. C, 3(29), 7632-7641.
https://doi.org/10.1039/c5tc00437c
Lundie M, Šljivančanin Ž, Tomic S. Electronic and optical properties of reduced graphene oxide. Journal of Materials Chemistry. C. 2015;3(29):7632-7641
Lundie Mark, Šljivančanin Željko, Tomic Stanko, "Electronic and optical properties of reduced graphene oxide" Journal of Materials Chemistry. C, 3, no. 29 (2015):7632-7641,
https://doi.org/10.1039/c5tc00437c .
39
35
42

Fast photoluminescence quenching in thin films of 4,4 -bis(2,2-diphenylvinyl)-1,1 -biphenyl exposed to air

Tomovic, A. Z.; Jovanovic, V. P.; Durisic, I.; Cerovski, V. Z.; Nastasijević, Branislav J.; Veielovic, S. R.; Radulovic, K.; Zikic, R.

(2015)

TY  - JOUR
AU  - Tomovic, A. Z.
AU  - Jovanovic, V. P.
AU  - Durisic, I.
AU  - Cerovski, V. Z.
AU  - Nastasijević, Branislav J.
AU  - Veielovic, S. R.
AU  - Radulovic, K.
AU  - Zikic, R.
PY  - 2015
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/738
AB  - The photoluminescence (PL) quenching mechanism of UV light and air-exposed amorphous thin films of 4,4-bis(2,2-diphenylvinyl)-1,1-biphenyl (DPVBi), a well-known hole-transport material used in organic light-emitting diodes, is studied. Thin films of DPVBi are stable when exposed to UV light in vacuum but tend to degrade if oxygen is present simultaneously. This is evident from the changes in UV-vis absorption spectra of the latter, showing that degradation rate of DPVBi films is linearly proportional to both oxygen concentration and UV light intensity. Mass spectrometry study of such films revealed a number of different oxygen-containing molecules and fragments of DPVBi thus confirming apparent photo-oxidation process. Also, DFT study of molecular DPVBi with and without oxygen was carried out, the IR spectra calculated for the lowest energy molecules found and the results are compared with the experiment. The most sensitive to photo-oxidation is DPVBi photoluminescence, which decays exponentially with respect to the concentration of photo-oxidized DPVBi molecules (impurities). The PL quantum yield of DPVBi thin film drops to a half of its original value for 0.2% of the impurities present, at which point an average distance between DPVBi molecules (the donors) and photo-oxidized DPVBi species (acceptors) is an order of magnitude larger than the separation between two adjacent molecules. This implies a need for a long-range Forster energy transfer, which we rule out based on the lack of a donor-acceptor spectral overlap. The apparent discrepancy can be removed by postulating exciton self-diffusion in DPVBi thin films, for which there is supporting evidence in existing literature. (C) 2015 Elsevier B.V. All rights reserved.
T2  - Journal of Luminescence
T1  - Fast photoluminescence quenching in thin films of 4,4 -bis(2,2-diphenylvinyl)-1,1 -biphenyl exposed to air
VL  - 167
SP  - 204
EP  - 210
DO  - 10.1016/j.jlumin.2015.06.036
ER  - 
@article{
author = "Tomovic, A. Z. and Jovanovic, V. P. and Durisic, I. and Cerovski, V. Z. and Nastasijević, Branislav J. and Veielovic, S. R. and Radulovic, K. and Zikic, R.",
year = "2015",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/738",
abstract = "The photoluminescence (PL) quenching mechanism of UV light and air-exposed amorphous thin films of 4,4-bis(2,2-diphenylvinyl)-1,1-biphenyl (DPVBi), a well-known hole-transport material used in organic light-emitting diodes, is studied. Thin films of DPVBi are stable when exposed to UV light in vacuum but tend to degrade if oxygen is present simultaneously. This is evident from the changes in UV-vis absorption spectra of the latter, showing that degradation rate of DPVBi films is linearly proportional to both oxygen concentration and UV light intensity. Mass spectrometry study of such films revealed a number of different oxygen-containing molecules and fragments of DPVBi thus confirming apparent photo-oxidation process. Also, DFT study of molecular DPVBi with and without oxygen was carried out, the IR spectra calculated for the lowest energy molecules found and the results are compared with the experiment. The most sensitive to photo-oxidation is DPVBi photoluminescence, which decays exponentially with respect to the concentration of photo-oxidized DPVBi molecules (impurities). The PL quantum yield of DPVBi thin film drops to a half of its original value for 0.2% of the impurities present, at which point an average distance between DPVBi molecules (the donors) and photo-oxidized DPVBi species (acceptors) is an order of magnitude larger than the separation between two adjacent molecules. This implies a need for a long-range Forster energy transfer, which we rule out based on the lack of a donor-acceptor spectral overlap. The apparent discrepancy can be removed by postulating exciton self-diffusion in DPVBi thin films, for which there is supporting evidence in existing literature. (C) 2015 Elsevier B.V. All rights reserved.",
journal = "Journal of Luminescence",
title = "Fast photoluminescence quenching in thin films of 4,4 -bis(2,2-diphenylvinyl)-1,1 -biphenyl exposed to air",
volume = "167",
pages = "204-210",
doi = "10.1016/j.jlumin.2015.06.036"
}
Tomovic, A. Z., Jovanovic, V. P., Durisic, I., Cerovski, V. Z., Nastasijević, B. J., Veielovic, S. R., Radulovic, K.,& Zikic, R. (2015). Fast photoluminescence quenching in thin films of 4,4 -bis(2,2-diphenylvinyl)-1,1 -biphenyl exposed to air.
Journal of Luminescence, 167, 204-210.
https://doi.org/10.1016/j.jlumin.2015.06.036
Tomovic AZ, Jovanovic VP, Durisic I, Cerovski VZ, Nastasijević BJ, Veielovic SR, Radulovic K, Zikic R. Fast photoluminescence quenching in thin films of 4,4 -bis(2,2-diphenylvinyl)-1,1 -biphenyl exposed to air. Journal of Luminescence. 2015;167:204-210
Tomovic A. Z., Jovanovic V. P., Durisic I., Cerovski V. Z., Nastasijević Branislav J., Veielovic S. R., Radulovic K., Zikic R., "Fast photoluminescence quenching in thin films of 4,4 -bis(2,2-diphenylvinyl)-1,1 -biphenyl exposed to air" Journal of Luminescence, 167 (2015):204-210,
https://doi.org/10.1016/j.jlumin.2015.06.036 .
1
1
1

Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap

Validžić, Ivana Lj.; Mitrić, Miodrag; Abazović, Nadica; Jokić, Bojan M.; Milosevic, A. S.; Popović, Zoran S.; Vukajlović, Filip R.

(2014)

TY  - JOUR
AU  - Validžić, Ivana Lj.
AU  - Mitrić, Miodrag
AU  - Abazović, Nadica
AU  - Jokić, Bojan M.
AU  - Milosevic, A. S.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2014
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5929
AB  - We report a simple colloidal synthesis of two types of Sb2S3 nanowires with small band gap and high aspect ratio. Field-emission scanning electron and transmission electron microscopies confirmed formation of high aspect ratio Sb2S3 nanowires, separated in the form of bundles and coalesced with each other in long bars. Diffuse reflectance and absorption spectroscopies revealed that the optical band-gap energies of the synthesized nanowires separated in the form of bundles are 1.56 and 1.59 eV, and coalesced with each other in long bars are 1.36 and 1.28 eV, respectively. The structure refinement showed that Sb2S3 powders belong to the orthorhombic structure with space group Pnma (no. 62). It was found that Sb2S3 nanowires separated in the form of bundles predominantly grow along the [0 1 0] direction being in the needle-like shape. The nanowires coalesced with each other in long bars rise in the form of long bars, are ribbon-like in shape and have expressed {1 0 1} facets which grow along the [0 1 0] direction. No peaks in photoluminescence spectra were observed in the spectral range from 250 to 600 nm. In order to shed more light on the experimental results concerning the band-gap energies and, in the literature generally poorly investigated electronic properties of the synthesized material, we performed theoretical calculations of the electronic structure and optical properties of the Sb2S3 samples synthesized here. This was done on the basis of density functional theory with the generalized gradient approximation, and also with an improved version of the exchange potential suggested recently by Tran and Blaha. The main characteristic is the significant improvement of the band gap value.
T2  - Semiconductor Science and Technology
T1  - Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap
VL  - 29
IS  - 3
DO  - 10.1088/0268-1242/29/3/035007
ER  - 
@article{
author = "Validžić, Ivana Lj. and Mitrić, Miodrag and Abazović, Nadica and Jokić, Bojan M. and Milosevic, A. S. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2014",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5929",
abstract = "We report a simple colloidal synthesis of two types of Sb2S3 nanowires with small band gap and high aspect ratio. Field-emission scanning electron and transmission electron microscopies confirmed formation of high aspect ratio Sb2S3 nanowires, separated in the form of bundles and coalesced with each other in long bars. Diffuse reflectance and absorption spectroscopies revealed that the optical band-gap energies of the synthesized nanowires separated in the form of bundles are 1.56 and 1.59 eV, and coalesced with each other in long bars are 1.36 and 1.28 eV, respectively. The structure refinement showed that Sb2S3 powders belong to the orthorhombic structure with space group Pnma (no. 62). It was found that Sb2S3 nanowires separated in the form of bundles predominantly grow along the [0 1 0] direction being in the needle-like shape. The nanowires coalesced with each other in long bars rise in the form of long bars, are ribbon-like in shape and have expressed {1 0 1} facets which grow along the [0 1 0] direction. No peaks in photoluminescence spectra were observed in the spectral range from 250 to 600 nm. In order to shed more light on the experimental results concerning the band-gap energies and, in the literature generally poorly investigated electronic properties of the synthesized material, we performed theoretical calculations of the electronic structure and optical properties of the Sb2S3 samples synthesized here. This was done on the basis of density functional theory with the generalized gradient approximation, and also with an improved version of the exchange potential suggested recently by Tran and Blaha. The main characteristic is the significant improvement of the band gap value.",
journal = "Semiconductor Science and Technology",
title = "Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap",
volume = "29",
number = "3",
doi = "10.1088/0268-1242/29/3/035007"
}
Validžić, I. Lj., Mitrić, M., Abazović, N., Jokić, B. M., Milosevic, A. S., Popović, Z. S.,& Vukajlović, F. R. (2014). Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap.
Semiconductor Science and Technology, 29(3).
https://doi.org/10.1088/0268-1242/29/3/035007
Validžić IL, Mitrić M, Abazović N, Jokić BM, Milosevic AS, Popović ZS, Vukajlović FR. Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap. Semiconductor Science and Technology. 2014;29(3)
Validžić Ivana Lj., Mitrić Miodrag, Abazović Nadica, Jokić Bojan M., Milosevic A. S., Popović Zoran S., Vukajlović Filip R., "Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap" Semiconductor Science and Technology, 29, no. 3 (2014),
https://doi.org/10.1088/0268-1242/29/3/035007 .
28
33
34

Analysis of energy gap opening in graphene oxide

Lundie, Mark; Šljivančanin, Željko; Tomic, Stanko

(2014)

TY  - CONF
AU  - Lundie, Mark
AU  - Šljivančanin, Željko
AU  - Tomic, Stanko
PY  - 2014
UR  - http://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 Tomic, Stanko",
year = "2014",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/7041",
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.,& Tomic, S. (2014). Analysis of energy gap opening in graphene oxide.
Journal of Physics: Conference Series, 526.
https://doi.org/10.1088/1742-6596/526/1/012003
Lundie M, Šljivančanin Ž, Tomic S. Analysis of energy gap opening in graphene oxide. Journal of Physics: Conference Series. 2014;526
Lundie Mark, Šljivančanin Željko, Tomic Stanko, "Analysis of energy gap opening in graphene oxide" Journal of Physics: Conference Series, 526 (2014),
https://doi.org/10.1088/1742-6596/526/1/012003 .
10
8
10

Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces

Šljivančanin, Željko

(2014)

TY  - JOUR
AU  - Šljivančanin, Željko
PY  - 2014
UR  - http://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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/291",
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.
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. Journal of Physical Chemistry. C. 2014;118(49):28720-28724
Šljivančanin Željko, "Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces" Journal of Physical Chemistry. C, 118, no. 49 (2014):28720-28724,
https://doi.org/10.1021/jp509970y .
1
1

Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride

Krsmanovic, Radisav S.; Šljivančanin, Željko

(2014)

TY  - JOUR
AU  - Krsmanovic, Radisav S.
AU  - Šljivančanin, Željko
PY  - 2014
UR  - http://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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/6084",
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.
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. Journal of Physical Chemistry. C. 2014;118(29):16104-16112
Krsmanovic Radisav S., Šljivančanin Željko, "Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride" Journal of Physical Chemistry. C, 118, no. 29 (2014):16104-16112,
https://doi.org/10.1021/jp501581g .
15
14
15

Ab initio study of structural and electronic properties of partially reduced graphene oxide

Lundie, Mark J.; Tomic, Stanko; Šljivančanin, Željko

(2014)

TY  - JOUR
AU  - Lundie, Mark J.
AU  - Tomic, Stanko
AU  - Šljivančanin, Željko
PY  - 2014
UR  - http://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 Tomic, Stanko and Šljivančanin, Željko",
year = "2014",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/7059",
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., Tomic, S.,& Šljivančanin, Ž. (2014). Ab initio study of structural and electronic properties of partially reduced graphene oxide.
Physica Scripta, T162.
https://doi.org/10.1088/0031-8949/2014/T162/014019
Lundie MJ, Tomic S, Šljivančanin Ž. Ab initio study of structural and electronic properties of partially reduced graphene oxide. Physica Scripta. 2014;T162
Lundie Mark J., Tomic Stanko, Šljivančanin Željko, "Ab initio study of structural and electronic properties of partially reduced graphene oxide" Physica Scripta, T162 (2014),
https://doi.org/10.1088/0031-8949/2014/T162/014019 .
1
6
6
7

An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3

Milosevic, Aleksandar S.; Lalić, Milan V.; Popović, Zoran S.; Vukajlović, Filip R.

(2013)

TY  - JOUR
AU  - Milosevic, Aleksandar S.
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5638
AB  - Within density functional theory (DFT) with the generalized gradient approximation (GGA), GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke-Johnson exchange potential suggested recently by Tran and Blaha [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 2264011 (TB-mBJ), we investigate the electronic structure and optical properties of noncentrosymmetric multiferroic perovskites PbVO3 and BiCoO3. These two compounds, although similar in lattice distortions and population of crystal-field levels, behave quite differently because of the different interplay between the fundamental Kramers degeneracy and the single-ion anisotropy in them. The main characteristic of the calculated TB-mBJ electronic structures is significant rearrangement of the V and Co 3d states near their valence bands tops when compared to the present and earlier GGA and GGA + U calculations of these compounds. This fact causes the different optical responses of the title compounds as well, which are analyzed and interpreted in terms of the calculated electronic structures. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of PbVO3 and BiCoO3 than the standard GGA and GGA + U approaches. (c) 2013 Elsevier B.V. All rights reserved.
T2  - Optical Materials
T1  - An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3
VL  - 35
IS  - 10
SP  - 1765
EP  - 1771
DO  - 10.1016/j.optmat.2013.04.033
ER  - 
@article{
author = "Milosevic, Aleksandar S. and Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5638",
abstract = "Within density functional theory (DFT) with the generalized gradient approximation (GGA), GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke-Johnson exchange potential suggested recently by Tran and Blaha [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 2264011 (TB-mBJ), we investigate the electronic structure and optical properties of noncentrosymmetric multiferroic perovskites PbVO3 and BiCoO3. These two compounds, although similar in lattice distortions and population of crystal-field levels, behave quite differently because of the different interplay between the fundamental Kramers degeneracy and the single-ion anisotropy in them. The main characteristic of the calculated TB-mBJ electronic structures is significant rearrangement of the V and Co 3d states near their valence bands tops when compared to the present and earlier GGA and GGA + U calculations of these compounds. This fact causes the different optical responses of the title compounds as well, which are analyzed and interpreted in terms of the calculated electronic structures. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of PbVO3 and BiCoO3 than the standard GGA and GGA + U approaches. (c) 2013 Elsevier B.V. All rights reserved.",
journal = "Optical Materials",
title = "An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3",
volume = "35",
number = "10",
pages = "1765-1771",
doi = "10.1016/j.optmat.2013.04.033"
}
Milosevic, A. S., Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R. (2013). An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3.
Optical Materials, 35(10), 1765-1771.
https://doi.org/10.1016/j.optmat.2013.04.033
Milosevic AS, Lalić MV, Popović ZS, Vukajlović FR. An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3. Optical Materials. 2013;35(10):1765-1771
Milosevic Aleksandar S., Lalić Milan V., Popović Zoran S., Vukajlović Filip R., "An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3" Optical Materials, 35, no. 10 (2013):1765-1771,
https://doi.org/10.1016/j.optmat.2013.04.033 .
13
14
13

Crystal structure analysis and first principle investigation of F doping in LiFePO4

Milović, Miloš; Jugović, Dragana; Cvjeticanin, Nikola; Uskoković, Dragan; Milosevic, Aleksandar S.; Popović, Zoran S.; Vukajlović, Filip R.

(2013)

TY  - JOUR
AU  - Milović, Miloš
AU  - Jugović, Dragana
AU  - Cvjeticanin, Nikola
AU  - Uskoković, Dragan
AU  - Milosevic, Aleksandar S.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5624
AB  - This work presents the synthesis of F-doped LiFePO4/C composite by the specific modification of the recently suggested synthesis procedure based on an aqueous precipitation of precursor material in molten stearic acid, followed by a high temperature treatment. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powder are fully characterized. (C) 2013 Elsevier B.V. All rights reserved.
T2  - Journal of Power Sources
T1  - Crystal structure analysis and first principle investigation of F doping in LiFePO4
VL  - 241
SP  - 70
EP  - 79
DO  - 10.1016/j.jpowsour.2013.04.109
ER  - 
@article{
author = "Milović, Miloš and Jugović, Dragana and Cvjeticanin, Nikola and Uskoković, Dragan and Milosevic, Aleksandar S. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5624",
abstract = "This work presents the synthesis of F-doped LiFePO4/C composite by the specific modification of the recently suggested synthesis procedure based on an aqueous precipitation of precursor material in molten stearic acid, followed by a high temperature treatment. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powder are fully characterized. (C) 2013 Elsevier B.V. All rights reserved.",
journal = "Journal of Power Sources",
title = "Crystal structure analysis and first principle investigation of F doping in LiFePO4",
volume = "241",
pages = "70-79",
doi = "10.1016/j.jpowsour.2013.04.109"
}
Milović, M., Jugović, D., Cvjeticanin, N., Uskoković, D., Milosevic, A. S., Popović, Z. S.,& Vukajlović, F. R. (2013). Crystal structure analysis and first principle investigation of F doping in LiFePO4.
Journal of Power Sources, 241, 70-79.
https://doi.org/10.1016/j.jpowsour.2013.04.109
Milović M, Jugović D, Cvjeticanin N, Uskoković D, Milosevic AS, Popović ZS, Vukajlović FR. Crystal structure analysis and first principle investigation of F doping in LiFePO4. Journal of Power Sources. 2013;241:70-79
Milović Miloš, Jugović Dragana, Cvjeticanin Nikola, Uskoković Dragan, Milosevic Aleksandar S., Popović Zoran S., Vukajlović Filip R., "Crystal structure analysis and first principle investigation of F doping in LiFePO4" Journal of Power Sources, 241 (2013):70-79,
https://doi.org/10.1016/j.jpowsour.2013.04.109 .
27
29
31

Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles

Validžić, Ivana Lj.; Abazović, Nadica; Mitrić, Miodrag; Lalić, Milan V.; Popović, Zoran S.; Vukajlović, Filip R.

(2013)

TY  - JOUR
AU  - Validžić, Ivana Lj.
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5495
AB  - We report the novel colloidal syntheses in organic media of antimony sesquioxide (Sb2O3) spherical nanoparticles (30-250 nm) and octahedron micro- and nanocrystals (100 nm-4 mu m) depending on the synthetic method conditions. It is observed that small differences in the synthetic procedure cause large differences in the very changeable morphology. The structure of Sb2O3 powders was refined down to the R-factors of 9.57, 7.44, 9.19, 9.78, and 8.30 %. The refinement showed that Sb2O3 powder belongs to the cubic crystal type with space group Fd (3) over barm (No. 227). The values of estimated standard deviations, as well as reliability factors, confirmed that the structure of Sb2O3 was well refined. Ultraviolet and visible (UV-Vis) absorption spectroscopy and diffuse reflectance measurements (DRS) reveal that the optical band gap energies found for the Sb2O3 octahedrons and nanoparticles, micro- and nanocrystals, respectively, are quite independent of the synthetic method conditions and synthesized morphology and is found to be between 4.1-4.4 eV. No peaks in both photoluminescence (PL) emission and excitation spectra have been observed for a broad spectral range, typical for this material. In order to discriminate between conflicting experimental results concerning the band gap energy of this compound, we investigated theoretically the electronic structure and optical properties of one of the cubic sesquioxide Sb2O3 samples synthesized here. This has been done on the basis of density functional theory (DFT) with the generalized gradient approximation (GGA) and improved version of exchange potential suggested recently by Tran and Blaha (TB-mBJ). The main characteristic of the calculated TB-mBJ electronic structure is the significant improvement of the band gap value, which is in perfect agreement with our experimental measurements. The real and imaginary parts of the dielectric tensor are also calculated and interpreted in terms of the obtained electronic structure.
T2  - Journal of Nanoparticle Research
T1  - Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles
VL  - 15
IS  - 1
DO  - 10.1007/s11051-012-1347-x
ER  - 
@article{
author = "Validžić, Ivana Lj. and Abazović, Nadica and Mitrić, Miodrag and Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5495",
abstract = "We report the novel colloidal syntheses in organic media of antimony sesquioxide (Sb2O3) spherical nanoparticles (30-250 nm) and octahedron micro- and nanocrystals (100 nm-4 mu m) depending on the synthetic method conditions. It is observed that small differences in the synthetic procedure cause large differences in the very changeable morphology. The structure of Sb2O3 powders was refined down to the R-factors of 9.57, 7.44, 9.19, 9.78, and 8.30 %. The refinement showed that Sb2O3 powder belongs to the cubic crystal type with space group Fd (3) over barm (No. 227). The values of estimated standard deviations, as well as reliability factors, confirmed that the structure of Sb2O3 was well refined. Ultraviolet and visible (UV-Vis) absorption spectroscopy and diffuse reflectance measurements (DRS) reveal that the optical band gap energies found for the Sb2O3 octahedrons and nanoparticles, micro- and nanocrystals, respectively, are quite independent of the synthetic method conditions and synthesized morphology and is found to be between 4.1-4.4 eV. No peaks in both photoluminescence (PL) emission and excitation spectra have been observed for a broad spectral range, typical for this material. In order to discriminate between conflicting experimental results concerning the band gap energy of this compound, we investigated theoretically the electronic structure and optical properties of one of the cubic sesquioxide Sb2O3 samples synthesized here. This has been done on the basis of density functional theory (DFT) with the generalized gradient approximation (GGA) and improved version of exchange potential suggested recently by Tran and Blaha (TB-mBJ). The main characteristic of the calculated TB-mBJ electronic structure is the significant improvement of the band gap value, which is in perfect agreement with our experimental measurements. The real and imaginary parts of the dielectric tensor are also calculated and interpreted in terms of the obtained electronic structure.",
journal = "Journal of Nanoparticle Research",
title = "Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles",
volume = "15",
number = "1",
doi = "10.1007/s11051-012-1347-x"
}
Validžić, I. Lj., Abazović, N., Mitrić, M., Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R. (2013). Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles.
Journal of Nanoparticle Research, 15(1).
https://doi.org/10.1007/s11051-012-1347-x
Validžić IL, Abazović N, Mitrić M, Lalić MV, Popović ZS, Vukajlović FR. Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles. Journal of Nanoparticle Research. 2013;15(1)
Validžić Ivana Lj., Abazović Nadica, Mitrić Miodrag, Lalić Milan V., Popović Zoran S., Vukajlović Filip R., "Novel organo-colloidal synthesis, optical properties, and structural analysis of antimony sesquioxide nanoparticles" Journal of Nanoparticle Research, 15, no. 1 (2013),
https://doi.org/10.1007/s11051-012-1347-x .
4
5
4

Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface

Šljivančanin, Željko; Milosevic, Aleksandar S.; Popović, Zoran S.; Vukajlović, Filip R.

(2013)

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Milosevic, Aleksandar S.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2013
UR  - http://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 Milosevic, Aleksandar S. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2013",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5342",
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., Milosevic, A. S., Popović, Z. S.,& Vukajlović, F. R. (2013). Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface.
Carbon, 54, 482-488.
https://doi.org/10.1016/j.carbon.2012.12.008
Šljivančanin Ž, Milosevic AS, Popović ZS, Vukajlović FR. Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface. Carbon. 2013;54:482-488
Šljivančanin Željko, Milosevic Aleksandar S., Popović Zoran S., Vukajlović Filip R., "Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface" Carbon, 54 (2013):482-488,
https://doi.org/10.1016/j.carbon.2012.12.008 .
39
45
43

Electronic structure and optical properties of CuWO4: An ab initio study

Lalić, Milan V.; Popović, Zoran S.; Vukajlović, Filip R.

(2012)

TY  - JOUR
AU  - Lalić, Milan V.
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
PY  - 2012
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/5013
AB  - Electronic structure and optical properties of copper tungstate CuWO4 were investigated using density functional theory with improved version of exchange potential suggested recently by Tran and Blaha (2009) [7] (TB-mBJ). The calculated band gap value is found to be in excellent agreement with the recent experimental results. The values of the magnetic moments at the Cu sites and O (3) oxygen atomic sites (closest to the Cu2+ ions in antiferromagnetic chains) are in good agreement with experiments also. The principal characteristic of the calculated electronic structure is significant rearrangement of the Cu 3d states near the valence band top as compared to our earlier PBE and PBE + U calculations of the same compound. This fact causes the different optical response of the CuWO4 as well, which is analyzed and interpreted in terms of calculated electronic structure. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of the CuWO4 compound than the standard PBE and PBE + U approaches. (C) 2012 Elsevier B.V. All rights reserved.
T2  - Computational Materials Science
T1  - Electronic structure and optical properties of CuWO4: An ab initio study
VL  - 63
SP  - 163
EP  - 167
DO  - 10.1016/j.commatsci.2012.05.074
ER  - 
@article{
author = "Lalić, Milan V. and Popović, Zoran S. and Vukajlović, Filip R.",
year = "2012",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/5013",
abstract = "Electronic structure and optical properties of copper tungstate CuWO4 were investigated using density functional theory with improved version of exchange potential suggested recently by Tran and Blaha (2009) [7] (TB-mBJ). The calculated band gap value is found to be in excellent agreement with the recent experimental results. The values of the magnetic moments at the Cu sites and O (3) oxygen atomic sites (closest to the Cu2+ ions in antiferromagnetic chains) are in good agreement with experiments also. The principal characteristic of the calculated electronic structure is significant rearrangement of the Cu 3d states near the valence band top as compared to our earlier PBE and PBE + U calculations of the same compound. This fact causes the different optical response of the CuWO4 as well, which is analyzed and interpreted in terms of calculated electronic structure. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of the CuWO4 compound than the standard PBE and PBE + U approaches. (C) 2012 Elsevier B.V. All rights reserved.",
journal = "Computational Materials Science",
title = "Electronic structure and optical properties of CuWO4: An ab initio study",
volume = "63",
pages = "163-167",
doi = "10.1016/j.commatsci.2012.05.074"
}
Lalić, M. V., Popović, Z. S.,& Vukajlović, F. R. (2012). Electronic structure and optical properties of CuWO4: An ab initio study.
Computational Materials Science, 63, 163-167.
https://doi.org/10.1016/j.commatsci.2012.05.074
Lalić MV, Popović ZS, Vukajlović FR. Electronic structure and optical properties of CuWO4: An ab initio study. Computational Materials Science. 2012;63:163-167
Lalić Milan V., Popović Zoran S., Vukajlović Filip R., "Electronic structure and optical properties of CuWO4: An ab initio study" Computational Materials Science, 63 (2012):163-167,
https://doi.org/10.1016/j.commatsci.2012.05.074 .
23
22
23

Magnetism in nanoscale graphite flakes as seen via electron spin resonance

Ciric, Luka; Đokić, Dejan M.; Jacimovic, Jacim; Sienkiewicz, Andrzej; Magrez, Arnaud; Forro, Laszlo; Šljivančanin, Željko; Lotya, Mustafa; Coleman, Jonathan N.

(2012)

TY  - JOUR
AU  - Ciric, Luka
AU  - Đokić, Dejan M.
AU  - Jacimovic, Jacim
AU  - Sienkiewicz, Andrzej
AU  - Magrez, Arnaud
AU  - Forro, Laszlo
AU  - Šljivančanin, Željko
AU  - Lotya, Mustafa
AU  - Coleman, Jonathan N.
PY  - 2012
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/4858
AB  - Magnetic properties of a large assembly of ultrathin graphitic particles obtained by heavy sonication of graphite powder dispersed in N-methylpyrrolidone were measured by electron-spin resonance (ESR). The ESR signal was decomposed into one narrow and one broad component. The narrow component was associated with localized Curie-type defects. The temperature dependence of the predominant broad component points to a transition to a superparamagnetic-like state at 25 K. By performing the density-functional-theory calculations for graphene with selected extended defects (the sheet edges, zigzag chains of chemisorbed H atoms, and pentagon-octagon rows), we found considerable magnetic moments at C atoms in their vicinities. We attribute the magnetism in the graphitic particles to the localized electronic states near the defects in the network of the p electrons of graphene. The ferromagnetic (FM) correlations among magnetic moments at carbon atoms near the edges are not able to give rise to a long-range FM order.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Magnetism in nanoscale graphite flakes as seen via electron spin resonance
VL  - 85
IS  - 20
DO  - 10.1103/PhysRevB.85.205437
ER  - 
@article{
author = "Ciric, Luka and Đokić, Dejan M. and Jacimovic, Jacim and Sienkiewicz, Andrzej and Magrez, Arnaud and Forro, Laszlo and Šljivančanin, Željko and Lotya, Mustafa and Coleman, Jonathan N.",
year = "2012",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/4858",
abstract = "Magnetic properties of a large assembly of ultrathin graphitic particles obtained by heavy sonication of graphite powder dispersed in N-methylpyrrolidone were measured by electron-spin resonance (ESR). The ESR signal was decomposed into one narrow and one broad component. The narrow component was associated with localized Curie-type defects. The temperature dependence of the predominant broad component points to a transition to a superparamagnetic-like state at 25 K. By performing the density-functional-theory calculations for graphene with selected extended defects (the sheet edges, zigzag chains of chemisorbed H atoms, and pentagon-octagon rows), we found considerable magnetic moments at C atoms in their vicinities. We attribute the magnetism in the graphitic particles to the localized electronic states near the defects in the network of the p electrons of graphene. The ferromagnetic (FM) correlations among magnetic moments at carbon atoms near the edges are not able to give rise to a long-range FM order.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Magnetism in nanoscale graphite flakes as seen via electron spin resonance",
volume = "85",
number = "20",
doi = "10.1103/PhysRevB.85.205437"
}
Ciric, L., Đokić, D. M., Jacimovic, J., Sienkiewicz, A., Magrez, A., Forro, L., Šljivančanin, Ž., Lotya, M.,& Coleman, J. N. (2012). Magnetism in nanoscale graphite flakes as seen via electron spin resonance.
Physical Review B: Condensed Matter and Materials Physics, 85(20).
https://doi.org/10.1103/PhysRevB.85.205437
Ciric L, Đokić DM, Jacimovic J, Sienkiewicz A, Magrez A, Forro L, Šljivančanin Ž, Lotya M, Coleman JN. Magnetism in nanoscale graphite flakes as seen via electron spin resonance. Physical Review B: Condensed Matter and Materials Physics. 2012;85(20)
Ciric Luka, Đokić Dejan M., Jacimovic Jacim, Sienkiewicz Andrzej, Magrez Arnaud, Forro Laszlo, Šljivančanin Željko, Lotya Mustafa, Coleman Jonathan N., "Magnetism in nanoscale graphite flakes as seen via electron spin resonance" Physical Review B: Condensed Matter and Materials Physics, 85, no. 20 (2012),
https://doi.org/10.1103/PhysRevB.85.205437 .
8
9
10
9

Magnetism in graphene induced by hydrogen adsorbates

Šljivančanin, Željko; Balog, Richard; Hornekaer, Liv

(2012)

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Balog, Richard
AU  - Hornekaer, Liv
PY  - 2012
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/4917
AB  - Applying density functional theory we studied magnetism in partially hydrogenated graphene. We demonstrated that the difference in the number of H atoms adsorbed on two graphene sublattices eta can be used as a parameter to predict stability of hydrogen structures on graphene. All favorable structures with even number of H atoms are non-magnetic, with eta equal to zero. Favorable structures with odd number of H adsorbates have eta equal to one, giving rise to a total magnetic moment of 1 mu(B). Structures with higher eta, including recently proposed graphone, are thermodynamically unfavorable and kinetically unstable at room temperature. (C) 2012 Elsevier B. V. All rights reserved.
T2  - Chemical Physics Letters
T1  - Magnetism in graphene induced by hydrogen adsorbates
VL  - 541
SP  - 70
EP  - 74
DO  - 10.1016/j.cplett.2012.05.043
ER  - 
@article{
author = "Šljivančanin, Željko and Balog, Richard and Hornekaer, Liv",
year = "2012",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/4917",
abstract = "Applying density functional theory we studied magnetism in partially hydrogenated graphene. We demonstrated that the difference in the number of H atoms adsorbed on two graphene sublattices eta can be used as a parameter to predict stability of hydrogen structures on graphene. All favorable structures with even number of H atoms are non-magnetic, with eta equal to zero. Favorable structures with odd number of H adsorbates have eta equal to one, giving rise to a total magnetic moment of 1 mu(B). Structures with higher eta, including recently proposed graphone, are thermodynamically unfavorable and kinetically unstable at room temperature. (C) 2012 Elsevier B. V. All rights reserved.",
journal = "Chemical Physics Letters",
title = "Magnetism in graphene induced by hydrogen adsorbates",
volume = "541",
pages = "70-74",
doi = "10.1016/j.cplett.2012.05.043"
}
Šljivančanin, Ž., Balog, R.,& Hornekaer, L. (2012). Magnetism in graphene induced by hydrogen adsorbates.
Chemical Physics Letters, 541, 70-74.
https://doi.org/10.1016/j.cplett.2012.05.043
Šljivančanin Ž, Balog R, Hornekaer L. Magnetism in graphene induced by hydrogen adsorbates. Chemical Physics Letters. 2012;541:70-74
Šljivančanin Željko, Balog Richard, Hornekaer Liv, "Magnetism in graphene induced by hydrogen adsorbates" Chemical Physics Letters, 541 (2012):70-74,
https://doi.org/10.1016/j.cplett.2012.05.043 .
20
20
22

Electronic properties of the partially hydrogenated armchair carbon nanotubes

Šljivančanin, Željko

(2011)

TY  - JOUR
AU  - Šljivančanin, Željko
PY  - 2011
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/4460
AB  - By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of similar to 0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Electronic properties of the partially hydrogenated armchair carbon nanotubes
VL  - 84
IS  - 8
DO  - 10.1103/PhysRevB.84.085421
ER  - 
@article{
author = "Šljivančanin, Željko",
year = "2011",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/4460",
abstract = "By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of similar to 0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Electronic properties of the partially hydrogenated armchair carbon nanotubes",
volume = "84",
number = "8",
doi = "10.1103/PhysRevB.84.085421"
}
Šljivančanin, Ž. (2011). Electronic properties of the partially hydrogenated armchair carbon nanotubes.
Physical Review B: Condensed Matter and Materials Physics, 84(8).
https://doi.org/10.1103/PhysRevB.84.085421
Šljivančanin Ž. Electronic properties of the partially hydrogenated armchair carbon nanotubes. Physical Review B: Condensed Matter and Materials Physics. 2011;84(8)
Šljivančanin Željko, "Electronic properties of the partially hydrogenated armchair carbon nanotubes" Physical Review B: Condensed Matter and Materials Physics, 84, no. 8 (2011),
https://doi.org/10.1103/PhysRevB.84.085421 .
11
15
13
15