Theoretical investigations of single-walled carbon nanotubes were carried out using ab initio and molecular interaction potentials, with and without polarization, in order to explore the possibilities of Li+ ion insertion through the side-wall of the nanotube. Ab initio calculations of the fully optimized nanotubes were used to examine the topological defects as a function of ring size. The movement of the lithium cation through 8, 9 and 10-membered rings was studied.

Lithium Diffusion in Single-Walled Carbon Nanotubes: a Theoretical Study. C.Garau, A.Frontera, D.Quiñonero, A.Costa, P.Ballester, P.M.Deyà: Chemical Physics Letters, 2003, 374[5-6], 548-55