Theoretical investigation of lithium intercalation into single wall carbon nanotubes

An ab initio density functional calculation was employed to analyze the effect of introducing a Li-atom into of a (8,0) single wall carbon nanotube. The atom was observed to migrate from the center position toward the wall after total relaxation of the system. Charge density maps and the electronic band structure of the nanotube with the lithium atom inside and its pristine counterpart were obtained. A remarkable charge transfer was observed to occur from the Li-atom to the carbon nanotube wall. As a consequence, the Fermi level is shifted toward higher energies and localized inside the conduction band. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)