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 doped armchair(n, n) single walled BN nanotubes with density functional theory

作　　者：王艳丽[1] 苏克和[1] 颜红侠[1] 王欣[1] 

机构地区：[1]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

出　　处：《物理学报》2014年第4期221-227,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50572089);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.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 

分 类 号：TB383.1[一般工业技术—材料科学与工程]