STRUCTURAL AND ELECTRONIC PROPERTIES OF PARTIALLY REDUCED GRAPHENE OXIDE
WG1 members: Željko Šljivančanin, Zoran S. Popović
homepage: www.vinca.rs
Figure 1: Structural model of fully oxidized graphene produced from DFT calculations. Red and gray spheres represent O and C atoms, respectively.
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.
