First-principles study of a single Ti atom adsorbed on silicon carbide nanotubes and the corresponding adsorption of hydrogen molecules to the Ti atom

被引：33
|
作者：
Meng, Tiezhu
Wang, Chong-Yu
Wang, Shan-Ying [1 ]
机构：
[1] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
[2] CCAST, World Lab, Beijing 100080, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 437卷 / 4-6期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2007.02.024
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption of a single Ti atom on single-wall silicon carbide nanotubes (SWSiCNTs) and the corresponding adsorption of hydrogen molecules to the Ti atom is investigated by using first-principles method. We present and discuss the most energetically favorable sites for a single Ti atom adsorbed on the outside of SWSiCNTs. Ti and C atoms form a strong chemical bond while the interaction between Ti and Si is rather weak. Up to four hydrogen molecules can be attached to the Ti atom and all of them are not dissociative. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：224 / 228
页数：5
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