Theoretical investigations of single-walled carbon nanotubes were carried out using ab initio and molecular interaction potentials with polarization in order to explore the possibilities of Li+ ion insertion through the open end of nanotubes. Ab initio calculations of the fully optimized nanotubes were used to examine lithium incorporation into the nanotube through the open-end depending upon its diameter. A favorable interaction of lithium cations with (5,0), (6,0), (7,0), (8,0), (9,0) and (10,0) zig-zag open-ended nanotubes was studied.

Ab initio Investigations of Lithium Diffusion in Single-Walled Carbon Nanotubes. C.Garau, A.Frontera, D.Quiñonero, A.Costa, P.Ballester, P.M.Deyà: Chemical Physics, 2004, 297[1-3], 85-91