Ab initio study of hydrogen adsorption to single-walled carbon nanotubes

作     者：K. Tada S. Furuya K. Watanabe 

作者机构：Department of Physics Science University of Tokyo 1-3 Kagurazaka Shinjuku-ku Tokyo 162-8601 Japan Frontier Research Center for Computational Sciences Science University of Tokyo 1-3 Kagurazaka Shinjuku-ku Tokyo 162-8601 Japan Core Research for Evolutional Science and Technology (CREST) Japan Science and Technology Corporation 4-1-8 Honmachi Kawaguchi Saitama 332-0012 Japan 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2001年第63卷第15期

页      面：155405-155405页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：We perform the density-functional and quantum chemical calculations of adsorption of a hydrogen molecule to various kinds of single-walled carbon nanotubes (SWNT’s). The potential energy barrier height (PBH) for the dissociative adsorption of a hydrogen molecule onto the outer wall of a nanotube decreases as the tube diameter decreases. In contrast, the PBH for H2 penetration into an open-ended nanotube increases as the tube diameter decreases, independent of the atomic geometry, i.e., zigzag or armchair structures. H2, however, cannot adsorb to the inner wall of any type of nanotube. These results on the structure-dependent H2 adsorption to SWNT’s are reasonably explained by the sp2−sp3 rehybridization caused by the interaction between the adsorbing hydrogen and carbon atoms of SWNT’s.