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

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 add 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.

作者: Tiezhu Meng Chong-Yu Wang Shan-Ying Wang

作者单位: Department of Physics, Tsinghua University, Beijing 100084, PR China CCAST (World laboratory), P.O. Boy 8730, Beijing 100080, PR China;Department of Physics, Tsinghua Un

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 291-296

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）