Tunable Adsorption and Desorption of Hydrogen Atoms on Single-Walled Carbon Nanotubes

作     者：Zhao Ming-Wen, Xia Yue-Yuan 

作者机构：Department of Physics Shandong University Department of Optoelectronics Shandong University 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2002年第19卷第10期

页      面：1498-1500页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：国家自然科学基金 国家教育部项目 

主　　题：Molecular dynamics 

摘      要：Chemical adsorption and desorption of hydrogen atoms on single-walled carbon nanotubes (SWNTs) are investigated by using molecular dynamics simulations. It is found that the adsorption and desorption energy of hydrogen atoms depend on the hydrogen coverage and the diameter of the SWNTs. Hydrogen-adsorption geometry at the coverage of 1.0 is more energetically stable. The adsorption energy decreases with the increasing diameter of the armchair tubes. The adsorption and desorption energy of hydrogen atoms can be modified reversibly by externally radial deformation. The averaged C-H bond energy on the high curvature sites of the deformed tube increases with increasing radial deformation, while that on the low curvature sites decreases