Intercalation of Lithium Atom/Ion in carbon, Silicon and Germanium Nanotubes

Abstract

Abstract In this paper, we have studied the impact of Li atom/ion intercalation in C, Si and Ge nanotubes. The bond lengths for the optimized structures of the Li atoms/ions intercalation are similar and consistent with the bond lengths of pristine nanotubes. Based on Mulliken population and charge density analysis,there is a net transfer of charge from Lithium atoms to nanotube atoms. However, it is opposite in case of ion intercalation. The intercalation of Li atom/ion alters the electronic structure of the SWNTs, resulting in a shift from semiconducting to metallic. Our study also reveals that the conductance is 5G 0 for GeNT on Li atom/ion intercalation, which is 2G 0 for pristine GeNT. Due to their enhanced conductance as compared to pristine nanotubes, Li atom/ion intercalated systems can also be expected as materials for nano scale electronic devices, perfect for ballistic transport.