Density Functional Electronic Structure Calculations of Lithium Ion Adsorption on Defective Carbon Nanotubes

被引：11

作者：

Nishidate, Kazume ^{[1
]}

Sasaki, Kei ^{[1
]}

Oikawa, Yuji ^{[1
]}

Baba, Mamoru ^{[1
]}

Hasegawa, Masayuki ^{[1
]}

机构：

[1] Iwate Univ, Fac Engn, Morioka, Iwate 0208551, Japan

来源：

E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY | 2005年 / 3卷

关键词：

Density functional calculations; Carbon nanotube; Surface defects; Lithium ion;

D O I：

10.1380/ejssnt.2005.358

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The density functional theory is applied to study energetics of lithium ion adsorption on single-wall carbon nanotubes (SWNTs). We use both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The formation energies of the n=7, 8, and 9 defective rings are calculated and their stable geometries are examined. We also estimate the lithium adsorption energies for these defective rings and the efficiency of the lithium ion battery with the defective SWNTs as the negative electrode. [

引用

页码：358 / 361

页数：4

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