Hybrid density functional theory calculations were carried out for the lithium adsorbed on a fluorinated graphene surface (F-graphene, C96F24) to elucidate the effect of fluorination of amorphous carbon on the diffusion mechanism of lithium ion. Also, direct molecular orbital-molecular dynamics calculation (Tachikawa and Shimizu, 2005) was applied to diffusion processes of the Li+ ion on F-graphene. The calculation showed that the Li+ ion was most stabilized around central position of F-graphene, and the energy was gradually destabilized for the edge region. The direct molecular orbital-molecular dynamics calculations showed that the Li+ ion diffuses on the bulk surface region of F-graphite at 300K. The nature of the interaction between Li+ and F-graphene was discussed on the basis of theoretical results.

Molecular Design of High Performance Molecular Devices Based on Direct ab initio Molecular Dynamics Method: Diffusion of Lithium Ion on Fluorinated Amorphous Carbon. Kawabata, H., Iyama, T., Tachikawa, H.: Japanese Journal of Applied Physics, 2008, 47[1,2], 800-2