标题：Structures and Electronic, Optical Properties of Hydrogen Nanowires Encapsulated in Single-walled Boron Nitride Nanotubes
作者：Li, Yunfang; Li, Hui
作者机构：[Li, Yunfang; Li, Hui] Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China.
通讯作者地址：[Li, H]Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China.
来源：JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
关键词：H(2) nanowires; Density of states; Optical properties
摘要：The structures of H(2) nanowires were studied by a geometry optimization method. As the radii of boron nitride (BN) nanotubes increase, the structures of the H(2) 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 H(2) 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.