Hybrid density functional theory calculations were carried out for lithium adsorbed on a fluorinated graphene (C96F24) surface in order to clarify the effect of fluorination of amorphous carbon upon the diffusion mechanism of the lithium ion. Direct molecular orbital calculations were also applied to the diffusion of the Li+ ion on fluorinated graphene. The calculations showed that the Li+ ion was mostly stabilized around the central position of fluorinated graphene, and the energy was gradually unstabilized for the edge region. The direct molecular dynamics calculations showed that the Li+ ion diffused on the bulk surface region of fluorinated graphite at 300K.

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], 800-2