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

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

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

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

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

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

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

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

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

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