The interaction between fluorinated ethylene carbonate denoted and a graphene surface was investigated by using density functional theory. The interaction system examined was a complex composed of graphene (consisting of 14 benzene rings) and one fluorinated ethylene carbonate molecule. Ten binding sites of fluorinated ethylene carbonate binding site on the surface and edge regions of the graphene, were identified as stable points. Fluorinated ethylene carbonate bound to a hexagonal position corresponding to the central of benzene ring on the graphene surface and could also bind to the edge of the graphene. The fluorinated ethylene carbonate binding energies on the surface and edge sides were 0.5 and 2.8kcal/mol, respectively. The activation barrier for the diffusion of fluorinated ethylene carbonate on the graphene surface was significantly low (less than 0.3kcal/mol), indicating that fluorinated ethylene carbonate could move freely on the graphene surface.

A Density Functional Theory Study of Interaction of Fluorinated Ethylene Carbonate with a Graphene Surface. Abe, S., Watari, F., Tachikawa, H.: Japanese Journal of Applied Physics - 2, 2012, 51[10], 10NE34