BN管状团簇到单壁纳米管的几何结构和电子性质  

Structures and electronic properties of BN tubelike clusters and single-walled BN nanotubes

作　　者：韩宗臻 路俊哲[1] 祝恒江[1] 邹艳波[1] HAN Zong-Zhen;LU Jun-Zhe;ZHU Heng-Jiang;ZOU Yan-Bo(College of Physical and Electrical Engineering,Xinjiang Normal University,Urumchi 830054,China)

机构地区：[1]新疆师范大学物理与电子工程学院,乌鲁木齐830054

出　　处：《原子与分子物理学报》2022年第6期65-70,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11864041,21763024);新疆师范大学博士启动基金(XJNUBS1804);十三五校级重点学科物理学招标课题(17SDKD0604);自治区高校科研计划项目(XJEDU2018Y031);新疆矿物发光材料及其微结构重点实验室招标课题(KWFG20077)。

摘　　要：利用密度泛函理论(DFT),对氮化硼(BN)管状团簇的几何结构、稳定性和电子性质进行了研究.选取合适的BN结构单元作为结构生长基元,采用逐层生长的方式计算得到有限长度、不同截面尺寸的稳定管状团簇.结构中B-N交替排列,结构组成中的四元环和六元环数目均符合一般表达式.计算结果表明,通过适当组装管状团簇以及碳原子掺杂,可以制备出带隙可调的单壁氮化硼纳米管.By using the density-functional theory(DFT)calculations,we investigate the geometric structures,stabilities and electronic properties of boron nitride(BN)_(n) tubelike clusters and single-walled BN nanotubes(BNNTs).The stable tubelike clusters with finite length and different cross-section sizes were calculated by the layer-by-layer growth method.A family of stable tubelike structures with B-N alternating arrangement are observed when their structural units(four-membered rings(4MRs)and six-membered rings(6MRs))obey the general developing formula.Our results also reveal that the single-walled BNNTs with a large bandgap,can be prepared by carbon atoms doping and tubelike clusters assembling.

关 键 词：密度泛函理论 氮化硼 团簇 纳米管 

分 类 号：O561.1[理学—原子与分子物理]