Ab initio density functional theory investigation of Li-intercalated zinc oxide nanotube bundles

作者：Fathalian Ali^*; Valedbagi Shahoo; Jalilian Jaafar

来源：Solid State Sciences, 2010, 12(12): 2042-2046.

DOI：10.1016/j.solidstatesciences.2010.08.024

• Zinc oxide nanotube bundle
• Density functional theory

We have investigated the energetic and 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 showed that the most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the ZnONTs All the Li-intercalated (5 5) ZnONT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle which is a wide band gap semiconductor Both inside of the nanotube and the interstitial spaces are susceptible for intercalation The present calculations suggest that the

• 出版日期2010-12