A Density Functional Theory Study of Interaction of Fluorinated Ethylene Carbonate with a Graphene Surface

作者：Abe Shigeaki^*; Watari Fumio; Tachikawa Hiroto

来源：Japanese Journal of Applied Physics, 2012, 51(10): 10NE34.

DOI：10.1143/JJAP.51.10NE34

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

• 出版日期2012-10