An analysis of lithium diffusion in carbon nanotube systems using ab initio investigations was performed. A multi-grid code with a real-space grid was used to perform the ab initio density functional-based calculations. It was observed that the capacity of Li-ion batteries improved using Li-nanotube systems in nanotube exteriors and interiors. It was also suggested that damaging the nanotube ropes using chemical or mechanical means superior material for electrochemical storage could be obtained.

Ab initio Investigations of Lithium Diffusion in Carbon Nanotube Systems. Meunier, V., Kephart, J., Roland, C., Bernholc, J.: Physical Review Letters, 2002, 88[7], 075506