First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide
The electrical and chemical properties of graphene (C24H12), graphane (C24H24) and graphene oxide (C54H17+O+(OH)(3)+COOH) were studied through the density functional theory (DFT) at level of Local Density Approximation (LDA) using a model CnHm like. The optimized geometry, energy gap and chemical reactivity for the proposed carbon 2D models are reported. It was found that while the graphene and graphane structures have semiconductor behavior, the graphene oxide behaves as semi-metal. However, a transition from semi-mental to semiconductor is predicted if the carboxyl group (COOH) is removed from such structure. The chemically active sites are analyzed on the basis of the electrophilic Fukui functions for each structure.
graphene graphane graphene oxide density functional theory