BN纳米管的结构与性质 - 上海有机化学研究所.PDF

2004 年第 62 卷 化 学 学 报 Vol. 62 , 2004 第 15 期 , 1385～1391 ACTA CHIMICA SINICA No. 15 , 1385 ～1391 BN 纳米管的结构与性质 贾建峰 　　武海顺 　　焦海军 ( 山西师范大学化学与材料科学学院 ) 　临汾 041004 ( ) ( ) ( ) 摘要 　采用 CASTEP 程序包 ,在密度泛函理论 DFT 框架内 ,在较高的理论水平对 BN n ,0 n = 3～17 纳米管的几何结构 进行了优化 ,优化在 a ×a ×c 的正交超原胞中进行 ,并对其结合能和电学性质进行了计算. 结果发现 ,BN ( n ,0) 纳米管的 结合能随着 n 的增大而增大 ,并趋于收敛. BN( n ,0) 纳米管的禁带宽度随着 n 的增大而增大 ,并收敛于 5. 39 eV. 关键词 　BN ( n ,0) 纳米管 ,结构 ,结合能 ,禁带宽度 Structure and Properties of BN Nanotubes J IA , JianFeng 　　WU , HaiShun 　　J IAO , HaiJun ( School of Chemistry and Material Science , Shanxi Normal University , Linfen 041004) Abstract 　Under the DFT investigation , by using the CASTEP program package , the zigzag BN( n ,0) ( n = 3～17) nanotubes were studied at higher theoretical level. The optimizing of structure was performed in a ×a ×c orthogonal supercell. The energy and the electronic property were calculated in the same level. As a result , it was found that the binding energies increase smoothly along with the argument of n and converge at some point. The bandgaps of BN ( n ,0) nanotubes also increase with the increase of n and converge at 5. 39 eV. Keywords 　BN ( n ,0) nanotube , structure , binding energy , bandgap 　　自从 1991 年 Iijima [1] 发现碳纳米管以来 ,便掀起了对准