STRUCTURAL AND ELECTRONIC PROPERTIES OF PARTIALLY REDUCED GRAPHENE OXIDE
WG1 members: Željko Šljivančanin, Zoran S. Popović
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 we identified a favorable structure presented in Figure 1, which will be used as a starting point in ab-initio modeling of reduction of graphene oxide.
The aim of the study is to constuct atomic-scale model of partially oxidized graphene and then investigate its electronic structure and optical properties for differerent oxygen coverages.