Vinča Institute of Nuclear Sciences, Belgrade, Serbia

STRUCTURAL AND ELECTRONIC PROPERTIES OF PARTIALLY REDUCED GRAPHENE OXIDE

WG1 members: Željko Šljivančanin, Zoran S. Popović

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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.