InAs双壁管状团簇及双壁纳米管结构、稳定性和电子特性的第一性原理研究  

Structures,stabilities and electronic properties of InAs double-walled tubelike clusters and nanotubes

作　　者：吴鹏[1] 刘立仁[1] 祝恒江[1] 邹艳波[1] 刘志锋[2] 

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 [2]重庆大学物理学院凝聚态物理研究所,重庆401331 Xinjiang Normal Univ, Sch Phys & Elect Engn, Urumuchi 830054, Peoples R China; Chongqing Univ, Condensed Matter Phys Res Inst, Coll Phys, Chongqing 401331, Peoples R China

出　　处：《物理学报》2012年第24期168-177,共10页Acta Physica Sinica

基　　金：新疆维吾尔自治区理论物理重点学科基金(批准号:LLWLY201105);新疆师范大学研究生创新基金(批准号:20121217);新疆维吾尔自治区自然科学基金(批准号:2010211A21);新疆维吾尔自治区高校科研计划重点项目(批准号:XJEDU2009127)资助的课题~~

摘　　要：利用第一性原理研究InAs双壁管状团簇及其双壁纳米管的几何结构、稳定性和电子特性.几何结构分析表明,In(3pk+4p)/2As(3pk+4p)/2(p=6,8,10,k=3,4,···,11)双壁管状团簇的几何构型符合欧拉公式,并得到In(3pk+4p)/2As(3pk+4p)/2双壁管状团簇及(m,n)@(2m,2n)(m=n=3,4,5)型InAs纳米管的管径公式.电子特性的计算结果表明:[6,k]@[12,k+2]型管状团簇和(3,3)@(6,6)型纳米管稳定性最高;利用前线轨道随尺寸的变化规律,得到InAs双壁管状团簇的生长机理,阐明实验合成InAs纳米管的微观机理;态密度和能带研究结果表明,InAs双壁管状团簇及双壁纳米管都具有半导体特性.The structure evolutions and electronic properties of InAs Double-Walled tubelike clusters and nanotubes are studied by first- principles theory. Tubelike clusters, In（apk＋4p）/2AS（apk＋4v）/2 （p= 6, 8, 10, k= 3--11）, and the counterpart nanotubes, （m, n）@（2m, 2n） （m = n = 3, 4, 5）, are analyzed. All geometric structures of clusters and nanotubes are optimized by using density functional theory with generalized gradient approximation, and they obey the Euler formula. The tube diameter formula is ob- tained. Size-dependent properties of clusters and nanotubes, such as binding energy, HOMO-LUMO gaps, density of state and energy band structures are calculated and discussed. The results show that both [6, k]@[12, k ＋ 2] and （3, 3）@（6, 6） possess relatively high stabilities in the corresponding systems. They also explain why the long and stable tublike clusters can be successfully obtined, and why InAs nanotubes can be synthesized experimentally. All of the double-walled tubelike clusters and nanotubes possess the characteristics of semiconductor.

关 键 词：双壁管状团簇 双壁纳米管 管径公式 态密度 

分 类 号：O469[理学—凝聚态物理]