The electronic states of lithium ions (Li+) interacting with a chlorinated graphene surface (Cl-graphene) were investigated by means of hybrid density functional theory in order to determine the effect of chlorination of graphene upon the diffusion of lithium ions. Direct molecular orbital molecular dynamics calculations (Tachikawa, 2008) were applied to the diffusion of the Li+ ion on Cl-graphene. The potential barrier height for the movement of Li+ was estimated to be 2.95kcal/mol on Cl-graphene. The direct molecular orbital molecular dynamics calculations showed that the Li+ ion diffused freely in bulk and edge regions of Cl-graphene at 300K.

Interaction of Lithium Ion (Li+) with Chlorinated Graphene (Cl-Graphene) Surface: a Direct ab initio MD Study. Kawabata, H., Iyama, T., Tachikawa, H.: Molecular Crystals and Liquid Crystals, 2009, 504[1], 147-54