Migration processes were simulated, for the diffusing species of Li+ ions and Li atoms stabilized at the same site of the circumference of the graphite, by using direct molecular orbital dynamics calculations for the hydrogen-terminated cluster model, C54H18. Although Li+ formed an ionic bond with two carbon atoms on the circumference, Li bonded covalently with one atom via the sp3 hybrid orbital at 0K. At 700K, dissociated Li+ went across the bulk and escaped from the cluster model after 0.6ps. However, Li circulated only around the carbon atom; keeping the covalent bond.

The Dynamics on Migrations of Li+ Ion and Li Atom at 700K around the Circumference of Graphite Cluster Model: a Direct Molecular Dynamics Study. Shimizu, A., Tachikawa, H.: Chemical Physics Letters, 2001, 339[1-2], 110-6