Statistical Electronic-Structure Informatics on Graphene Oxide

Abstract

We investigated the stable structure of graphene oxide (GO) which were generated by randomly selecting the C-C bond in graphene models. Throughout the calculations, the most stable isomer for each stoichiometry was predicted. At the same time, the averaged energy among the isomers was evaluated. For systems having the lease number of oxygen atoms, we investigated 150 isomers. In this calculation we observed that the calculated energy was almost convergent. In GO models including up to 96 carbon atoms with 60 % oxygen content (for the number of carbon atoms), we investigated 30 isomers for each system. By calculating oxygen binding energy, we found that GO becomes relatively stable when the oxygen content is about 40-54 %, which is in reasonable agreement with the experimental value.