Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface
Apstrakt
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 pr...inciples methods. (C) 2012 Elsevier Ltd. All rights reserved.
Izvor:
Carbon, 2013, 54, 482-488Finansiranje / projekti:
- Elektronske, transportne i optičke osobine nanofaznih materijala (RS-171033)
- COST Action [CM1104]
DOI: 10.1016/j.carbon.2012.12.008
ISSN: 0008-6223; 1873-3891
WoS: 000315541500053
Scopus: 2-s2.0-84872833373
Kolekcije
Institucija/grupa
VinčaTY - 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 . .