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

被引：2
|
作者：
Fathalian, A. [1 ,2 ]
Valedbagi, S. [3 ]
Jalilian, J. [4 ]
机构：
[1] Razi Univ, Dept Phys, Kermanshah 0098, Iran
[2] Inst Studies Theoret Phys & Math IPM, Tehran, Iran
[3] Islamic Azad Univ, Res & Sci Branch, Plasma Phys Res Ctr, Tehran, Iran
[4] Islamic Azad Univ, Kermanshah, Iran
来源：
EUROPEAN PHYSICAL JOURNAL B | 2011年 / 83卷 / 01期
关键词：
WALLED CARBON NANOTUBES; ELECTRONIC-PROPERTIES; SILICON-CARBIDE; INSERTION; GROWTH;
D O I：
10.1140/epjb/e2011-11009-3
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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.
引用
收藏
页码：7 / 13
页数：7
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