Eur. Phys. J. B 83, 7-13 (2011)
https://doi.org/10.1140/epjb/e2011-11009-3

First principle study of Li-intercalated (5, 5) ZnO nanotube bundles

¹ Department of Physics, Razi University, 0098, Kermanshah, Iran
² Institute for Studies in Theoretical Physics and Mathematics (IPM) P.O.Box 19395-1795, Tehran, Iran
³ Plasma Physics research Center, Islamic Azad University, Research and Science Branch, Tehran, Iran
⁴ Young researchers club, Islamic Azad University, Kermanshah, Iran

Corresponding author: ^a a.fathalian@gmail.com

Received: 25 December 2010
Revised: 6 July 2011
Published online: 12 September 2011

Abstract

We have investigated the geometric and electronic structure of Li-intercalated (5, 5) zinc oxide nanotube (ZnONT) bundles via density functional theory as implemented in the code WIEN2k. Our results show that the geometrical structures are changed because of intercalation of lithium. The effect of Li intercalation on the density of state and electronic band structure is a shift of the Fermi energy due to the charge transfer from lithium to the ZnONTs. Although, the bundle of clean (5, 5) ZnONTs is semiconductor, all the Li-intercalated (5, 5) ZnONT bundles are found to be metallic. Both inside of the nanotube and the interstitial spaces are susceptible for intercalation.