▎ 摘　　要

Density functional theory (DFT) calculations have been applied to complexes composed of ethylene carbonate (EC) with a graphene chip to theoretically elucidate the interaction of EC with the graphene. A graphene chip consisting of 14 benzene rings and one EC molecule were examined as the interaction system. Ten binding sites of EC were examined as binding e points around the graphene chip. EC binds to a hexagonal position corresponding to the central of benzene ring of graphene surface. In addition, EC can bind to the edge region of graphene. The energy of EC in the edge region was 4.2 kcal/mol more stable than that of the hexagonal position. The activation barriers for diffusion of EC on the graphene surface were significantly low (less than 0.2 kcal/mol), indicating that EC, put on the surface, can move freely on the graphene surface and then down into the edge region. (C) 2012 The Japan Society of Applied Physics