TY  - JOUR
AU  - Vukajlović, Filip R.
AU  - Popović, Zoran S.
AU  - Baldereschi, Alfonso
AU  - Šljivančanin, Željko
PY  - 2010
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3922
AB  - By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires deposited on nanostructured Ir(100) surface partially covered by H atoms are antiferromagnetic. However, the type of exchange interaction between Fe atoms can be changed by increasing H coverage. At fully hydrogenated Ir surface the Fe wires themselves are decorated with hydrogen, which gives rise to the ferromagnetic coupling between adjacent Fe atoms.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)
VL  - 81
IS  - 8
DO  - 10.1103/PhysRevB.81.085425
ER  - 

@article{
author = "Vukajlović, Filip R. and Popović, Zoran S. and Baldereschi, Alfonso and Šljivančanin, Željko",
year = "2010",
abstract = "By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires deposited on nanostructured Ir(100) surface partially covered by H atoms are antiferromagnetic. However, the type of exchange interaction between Fe atoms can be changed by increasing H coverage. At fully hydrogenated Ir surface the Fe wires themselves are decorated with hydrogen, which gives rise to the ferromagnetic coupling between adjacent Fe atoms.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)",
volume = "81",
number = "8",
doi = "10.1103/PhysRevB.81.085425"
}

Vukajlović, F. R., Popović, Z. S., Baldereschi, A.,& Šljivančanin, Ž.. (2010). Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100). in Physical Review B: Condensed Matter and Materials Physics, 81(8).
https://doi.org/10.1103/PhysRevB.81.085425

Vukajlović FR, Popović ZS, Baldereschi A, Šljivančanin Ž. Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100). in Physical Review B: Condensed Matter and Materials Physics. 2010;81(8).
doi:10.1103/PhysRevB.81.085425 .

Vukajlović, Filip R., Popović, Zoran S., Baldereschi, Alfonso, Šljivančanin, Željko, "Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)" in Physical Review B: Condensed Matter and Materials Physics, 81, no. 8 (2010),
https://doi.org/10.1103/PhysRevB.81.085425 . .

TY  - JOUR
AU  - Stevanović, Vladan
AU  - Šljivančanin, Željko
AU  - Baldereschi, Alfonso
PY  - 2010
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/4100
AB  - We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetrahedral structure for Ir-4 and theoretical results which show a strong preference for the square isomer, we investigated the effect of several adsorbates on the equilibrium atomic structure of the clusters. Calculated binding energies of a single H, C, or O atom, as well as one CO or OH molecule, to three stable Ir-4 isomers indicate that C or CO adsorption significantly influences the relative stability of Ir-4 isomers. For MgO(100)-supported Ir-4, atomic carbon is able to change the isomer preference from the square to the tetrahedral geometry.
T2  - Journal of Physical Chemistry. C
T1  - Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study
VL  - 114
IS  - 37
SP  - 15653
EP  - 15660
DO  - 10.1021/jp101012b
ER  - 

@article{
author = "Stevanović, Vladan and Šljivančanin, Željko and Baldereschi, Alfonso",
year = "2010",
abstract = "We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetrahedral structure for Ir-4 and theoretical results which show a strong preference for the square isomer, we investigated the effect of several adsorbates on the equilibrium atomic structure of the clusters. Calculated binding energies of a single H, C, or O atom, as well as one CO or OH molecule, to three stable Ir-4 isomers indicate that C or CO adsorption significantly influences the relative stability of Ir-4 isomers. For MgO(100)-supported Ir-4, atomic carbon is able to change the isomer preference from the square to the tetrahedral geometry.",
journal = "Journal of Physical Chemistry. C",
title = "Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study",
volume = "114",
number = "37",
pages = "15653-15660",
doi = "10.1021/jp101012b"
}

Stevanović, V., Šljivančanin, Ž.,& Baldereschi, A.. (2010). Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study. in Journal of Physical Chemistry. C, 114(37), 15653-15660.
https://doi.org/10.1021/jp101012b

Stevanović V, Šljivančanin Ž, Baldereschi A. Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study. in Journal of Physical Chemistry. C. 2010;114(37):15653-15660.
doi:10.1021/jp101012b .

Stevanović, Vladan, Šljivančanin, Željko, Baldereschi, Alfonso, "Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir-4 Clusters: An ab Initio Study" in Journal of Physical Chemistry. C, 114, no. 37 (2010):15653-15660,
https://doi.org/10.1021/jp101012b . .

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Popović, Zoran S.
AU  - Vukajlović, Filip R.
AU  - Baldereschi, Alfonso
PY  - 2006
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3114
AB  - Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by calculating the binding energies and diffusion barriers of Co atoms on Pt(332), and the adsorption geometries of Co dimers and trimers on the same surface. We show that experimentally observed monoatomic Co wires formed at the step edges are kinetically favored over another thermodynamically equally stable structure found in our calculations. The spin magnetic moment of monatomic wires supported by Pt(332) is 3.74 mu(B) per Co atom, more than 50% larger than that of free-standing wires. This enhancement is explained in terms of the spin-dependent hybridization between Pt-5d and Co-3d states.
T2  - Physical Review B: Condensed Matter and Materials Physics
T1  - Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)
VL  - 74
IS  - 13
DO  - 10.1103/PhysRevB.74.134412
ER  - 

@article{
author = "Šljivančanin, Željko and Popović, Zoran S. and Vukajlović, Filip R. and Baldereschi, Alfonso",
year = "2006",
abstract = "Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by calculating the binding energies and diffusion barriers of Co atoms on Pt(332), and the adsorption geometries of Co dimers and trimers on the same surface. We show that experimentally observed monoatomic Co wires formed at the step edges are kinetically favored over another thermodynamically equally stable structure found in our calculations. The spin magnetic moment of monatomic wires supported by Pt(332) is 3.74 mu(B) per Co atom, more than 50% larger than that of free-standing wires. This enhancement is explained in terms of the spin-dependent hybridization between Pt-5d and Co-3d states.",
journal = "Physical Review B: Condensed Matter and Materials Physics",
title = "Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)",
volume = "74",
number = "13",
doi = "10.1103/PhysRevB.74.134412"
}

Šljivančanin, Ž., Popović, Z. S., Vukajlović, F. R.,& Baldereschi, A.. (2006). Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332). in Physical Review B: Condensed Matter and Materials Physics, 74(13).
https://doi.org/10.1103/PhysRevB.74.134412

Šljivančanin Ž, Popović ZS, Vukajlović FR, Baldereschi A. Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332). in Physical Review B: Condensed Matter and Materials Physics. 2006;74(13).
doi:10.1103/PhysRevB.74.134412 .

Šljivančanin, Željko, Popović, Zoran S., Vukajlović, Filip R., Baldereschi, Alfonso, "Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)" in Physical Review B: Condensed Matter and Materials Physics, 74, no. 13 (2006),
https://doi.org/10.1103/PhysRevB.74.134412 . .