A DFT Investigation on the Co-adsorption of H2 and Ions inside the Carbon Nanotube

被引：1

作者：

雷红文 ^{[1
]}

张红 ^{[1
]}

机构：

[1] College of Physical Science and Technology,Sichuan University

来源：

结构化学 | 2011年 / 30卷 / 07期

基金：

中国国家自然科学基金; 高等学校博士学科点专项科研基金;

关键词：

carbon nanotube; band structure; charge transfer; ions;

D O I：

10.14102/j.cnki.0254-5861.2011.07.016

中图分类号：

O647.3 [吸附];

学科分类号：

070304 ; 081704 ;

摘要：

We studied the co-adsorption of hydrogen molecule and ions (Li,K,Mg,Ca) inside the single-walled carbon nanotubes (SWNTs) by using density-functional theory (DFT).The band structures (BS),density of states (DOS),charge transfer and difference charge density are presented.We discussed the interaction between the ions (Li,K,Mg,Ca) and H 2.Meanwhile,the binding energy indicates that ionization can increase the adsorption energy of H 2 in CNT.

引用

页码：1037 / 1043

页数：7

共 4 条

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