锂原子与h吸附(3,3)单壁碳纳米管相互作用的第一性原理研究

IVESC 2012 Pub Date : 2012-04-24 DOI:10.1109/IVESC.2012.6264194

Zhi-Jun Jia, Shunfu Xu, G. Yuan, Lin-Peng Li

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引用次数: 1

摘要

本文采用密度泛函理论研究了一个锂原子在具有空位缺陷的h -吸附(3,3)单壁碳纳米管(SWCNTs)侧壁上的吸附机理。了解了氢吸附和空位缺陷对锂吸附的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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First-principles study of interaction of lithium atoms with H-adsorbed (3, 3) single-walled carbon nanotube

In this paper, we have employed density functional theory to investigate the adsorption mechanisms of one lithium atom on sidewalls of H-adsorbed (3, 3) single-walled carbon nanotubes (SWCNTs) which have vacancy defects. An understanding of influence of hydrogen adsorption and vacancy defects on lithium adsorption is obtained.

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来源期刊

IVESC 2012

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