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

被引：3

作者：

Fathalian, Ali ^{[1
]}

Valedbagi, Shahoo ^{[2
]}

Jalilian, Jaafar ^{[3
]}

机构：

[1] Razi Univ, Dept Phys, Kermanshah, Iran

[2] Islamic Azad Univ, Res & Sci Branch, Tehran, Iran

[3] Bu Ali Sina Univ, Dept Phys, Hamadan, Iran

来源：

SOLID STATE SCIENCES | 2010年 / 12卷 / 12期

关键词：

Zinc oxide nanotube bundle; Density functional theory; WALLED CARBON NANOTUBES; SILICON-CARBIDE; INSERTION;

D O I：

10.1016/j.solidstatesciences.2010.08.024

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 single-walled zinc oxide nanotube (SwZnONT) bundle is a promising candidate for the anode material in battery applications Crown Copyright (C) 2010 Published by Elsevier Masson SAS All rights reserved

引用

页码：2042 / 2046

页数：5

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