Theoretical investigations on single-walled carbon nanotubes were carried out using ab initio and molecular interaction potential with and without polarization methodologies to explore the possibilities of Li + ion insertion through the side-wall of the nanotube. Li-nanotube systems could improve the capacity of lithium batteries by using both nanotube exteriors and interiors. Ab inito calculations of the fully optimized nanotubes were used to examine the topological defects depending upon the ring size. The movement of the lithium cation through 8, 9 and 10-membered rings was studied and discussed.

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