Structures and Electronic,Optical Properties of Hydrogen Nanowires Encapsulated in Single-walled Boron Nitride Nanotubes  

作　　者：Yunfang Li Hui Li 

机构地区：[1]Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, ShandongUniversity, Jinan 250061, China

出　　处：《Journal of Materials Science & Technology》2010年第6期542-546,共5页材料科学技术（英文版）

基　　金：support from the National Natural Science Foundation of China (Grant Nos.50971081,50831003,50871062 and 50772061);the National Basic Research Program of China (Grant No.2007CB613901);supported by a grant from the National Science Fund for Distinguished Young Scholars(Grant No.50625101);Scientific Research Foundation for Returned Scholars (Grant No.JIAO WAI SI LIU2007-1108),Ministry of Education of China;support from the Natural Science Fund for Distinguished Young Scholars of Shandong,China(Grant No.JQ200817);supported by the Natural Science Fund of Shandong Province(Grant No.ZR2009FM043);by the Ph.D. Dot Programs Foundation of Ministry of Education of China (Grant No.20090131110025);by the National Science Fund for Distinguished Young Scholars (Grant No.2009JQ014)from Shandong University

摘　　要：The structures of H2 nanowires were studied by a geometry optimization method. As the radii of boron nitride （BN） nanotubes increase, the structures of the H2 nanowires transform from mono-chain to helical and multishell coaxial cylinders. The density of states （DOSs） and optical properties using the density functional theory （DFT） of optimized nanowires were also obtained. From the DOSs, it can be seen the H2 nanowires are conductive in nano-scale. The DOS curve of the single atomic chain is quite different from that of the corresponding chain embedded in B-N nanotubes.The structures of H2 nanowires were studied by a geometry optimization method. As the radii of boron nitride （BN） nanotubes increase, the structures of the H2 nanowires transform from mono-chain to helical and multishell coaxial cylinders. The density of states （DOSs） and optical properties using the density functional theory （DFT） of optimized nanowires were also obtained. From the DOSs, it can be seen the H2 nanowires are conductive in nano-scale. The DOS curve of the single atomic chain is quite different from that of the corresponding chain embedded in B-N nanotubes.

关 键 词：H2 nanowires Density of states Optical properties 

分 类 号：O631.1[理学—高分子化学] TQ127.1[理学—化学]