Theoretical investigations were used to explore the diffusion of Li on the exterior, and in the interior, of single-walled C nanotubes. It was found that Li could adsorb, on both the interior and exterior surfaces, with an adsorption energy of about –2.44eV. The Li had a higher mobility, with diffusion barriers of less than 0.2eV on both the exteriors and interiors of single-walled C nanotubes. The diffusion barriers (exo- and endohedral) of Li depended upon the radius and chirality of single-walled C nanotubes. The Li capacity trapped inside single-walled C nanotubes increased with increasing tube diameter and could be as high as LiC2.6 in a (10,10) single-walled C nanotube. These Li atoms tended to form single- or multi-shelled coaxial nanotubes, together with a linear atomic chain in the axis at low temperature; depending upon the diameter of single-walled C nanotubes.

Diffusion and Condensation of Lithium Atoms in Single-Walled Carbon Nanotubes. M.Zhao, Y.Xia, L.Mei: Physical Review B, 2005, 71[16], 165413 (6pp)