The diffusion dynamics of the Li^+ ion on carbon materials such as graphene and fullerene (C_) have been investigated by means of direct molecular orbital-molecular dynamics (MO-MD) method. Simulation temperatures were chosen in the ranges 10-1200 K. The dynamics calculations showed that the diffusion coefficients for the Li^+ ion on the C_ surface are larger than those of the graphite surface at low temperature (below 300 K). Those of both C_ and graphene surface were almost equivalent at medium temperatures around 300 K. At higher temperatures (T > 300K), the coefficients for graphene surface were significantly larger than those of C_. On the basis of theoretical results, we designed an ion switching molecular device composed of C_ and graphite sheet.Nagasaki Symposium on Nano-Dynamics 2008 (NSND2008) 平成20年1月29日(火)於長崎大学 Poster Presentatio
