物理学报Issue(4)：046101-1-046101-7,7.DOI:10.7498/aps.63.046101
C在不同位置掺杂（n，n）型BN纳米管的密度泛函研究
Investigation of C atom dop ed armchair (n, n) single walled BN nanotub es with density functional theory
摘要
Abstract
Structures and properties of single walled (n, n) BN nanotubes doped with the C atom at different positions are studied by the DFT B3LYP/3-21G(d) theoretical method combined with the one-dimensional (1D) periodic boundary conditions. Their structure parameters, energies, stabilities, band structures and the energy gaps are explored. For the BN nanotubes doped with the C atom at different positions, the C atom concentrations x=1/4n (n=3-9) are examined. It is found that the N site tubes are almost undistorted and more stable. The band gaps are within 1.054-2.411 eV for the C atom doped at the B sites, and those are narrower and within 0.252-1.207 eV for the N sites. All of the doped tubes are shown to be semiconducting and have direct gaps.关键词
掺杂/碳纳米管/周期边界条件/能带结构Key words
doped/carbon nanotubes/periodic boundary condition/band structure引用本文复制引用
王艳丽,苏克和,颜红侠,王欣..C在不同位置掺杂（n，n）型BN纳米管的密度泛函研究[J].物理学报,2014,(4):046101-1-046101-7,7.基金项目
国家自然科学基金(批准号:50572089)和西北工业大学基础基金(批准号：JC201269)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant No.50572089) and the Basic Research Foundation of Northwestern Polytechnical University, China (Grant No. JC201269) （批准号:50572089）
