Theoretical study of chemisorption of hydrogen atoms on (5, 5) silicon carbide nanotubes with and without Stone-Wales defects
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- 作者：Fuwei Zhang ; Donglai Wang ; donglaiwang@163.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Density function ; Silicon carbide nanotubes ; Stone-Wales defect ; Hydrogenation
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 October 2016
- 年：2016
- 卷：1093
- 期：Complete
- 页码：67-72
- 全文大小：1159 K
文摘
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Chemisorption of hydrogen atoms on (5, 5) SiCNTs with and without Stone-Wales defects has been studied.
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Various adsorption sites have been investigated for comparisons.
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The existence of a SW defect enhances the interaction between H atom and the defective SiCNTs.
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The two hydrogen atoms chemisorbed nanotubes are more energetically favorable.
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Chemisorption of hydrogen atoms affects their respective electronic properties.
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