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C在不同位置掺杂(n,n)型BN纳米管的密度泛函研究
引用本文: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,2014,63(4):46101-046101.
作者姓名:王艳丽  苏克和  颜红侠  王欣
作者单位:西北工业大学理学院应用化学系, 空间应用物理与化学教育部重点实验室, 西安 710072
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.
摘    要:用密度泛函B3LYP/3-21G(d)方法,并利用周期边界条件,研究了C原子在不同位置掺杂的(n,n)型BN纳米管的结构与性质.揭示了几何结构特征、能量、稳定性和能带结构的变化规律.研究了C原子在B位或N位置分别掺杂的BN纳米管的模型(掺杂浓度x=1/(4n),n=3—9),部分B位掺杂管发生了变形,而所有N位掺杂管则几乎不变形,而且N位比B位的掺杂能更低(管更稳定),B位掺杂管的能隙为1.054—2.411 eV,N掺杂管的能隙为0.252—1.207 eV,所有掺杂管都是半导体,所有掺杂管都具有直接带隙.

关 键 词:掺杂  碳纳米管  周期边界条件  能带结构
收稿时间:2013-09-08

Investigation of C atom doped armchair (n,n) single walled BN nanotubes with density functional theory
Wang Yan-Li,Su Ke-He,Yan Hong-Xia,Wang Xin.Investigation of C atom doped armchair (n,n) single walled BN nanotubes with density functional theory[J].Acta Physica Sinica,2014,63(4):46101-046101.
Authors:Wang Yan-Li  Su Ke-He  Yan Hong-Xia  Wang Xin
Affiliation:Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education of China, School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China
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.
Keywords:doped  carbon nanotubes  periodic boundary condition  band structure
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