First-Principles Study of Li Doping in a Double-Wall Carbon Nanotube

被引：0

作者：

Wen Yan-Wei

Liu Hui-Jun ^{[1
]}

Pan Lu

Tan Xiao-Jian

Shi Jing

机构：

[1] Wuhan Univ, Dept Phys, Wuhan 430072, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2009年 / 26卷 / 08期

基金：

中国国家自然科学基金;

关键词：

INITIO MOLECULAR-DYNAMICS; STORAGE;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

By performing first-principles calculations, we study Li doping in a double-wall carbon nanotube where a (5,0) tube is confined inside a (14,0) tube. There are three possible sites for Li doping and two of them are energetically favorable. The change of energy band structure is closely related to the doping sites and the charge transfer is investigated. Bader charge analysis indicates that Li prefers to donate its electron to the inner (5,0) tube. Moreover, the Li capacity of the system can reach LiC4.75 which makes it a promising candidate for Li-ion battery materials.

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页数：4

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