Hybrid density functional theory calculations were carried out for the lithium ion-carbon cluster model systems to elucidate the nature of lithium-carbon surface interaction. Also, direct molecular orbital-molecular dynamics (MO-MD) calculation (Tachikawa and Shimizu, 2005) was applied to diffusion processes of the Li ion on the model surfaces of amorphous carbon. Seven cluster models (n = 7, 14, 19, 29, 37, 44 and 55, where n was the number of rings in the carbon cluster models) were considered in the present study. The calculations showed that the lithium ion was located at about 1.60 from the carbon surface. The direct MO-MD calculations showed that the Li ion diffuses freely on the surface above 250K. At higher temperature (1100K), the Li ion moves from the center to edge region of the model surface and leaves from the surface. The nature of the interaction between Li+ and the carbon clusters was discussed on the basis of theoretical results.

A Direct Molecular Orbital-Molecular Dynamics (MO-MD) Study on the Diffusion of Alkaline Ions on Amorphous Carbon. Iyama, T., Kawabata, H., Tachikawa, H.: Molecular Crystals and Liquid Crystals, 2007, 472[1], 307-14