物理化学学报 >> 2011, Vol. 27 >> Issue (09): 2079-2087.doi: 10.3866/PKU.WHXB20110911

理论与计算化学 上一篇    下一篇

InAs管状团簇及单壁InAs纳米管的结构、稳定性和电子性质

刘志锋, 祝恒江, 陈杭, 刘立仁   

  1. 新疆师范大学物理与电子工程学院, 乌鲁木齐 830054
  • 收稿日期:2011-05-16 修回日期:2011-07-01 发布日期:2011-08-26
  • 通讯作者: 祝恒江 E-mail:zhj@xjnu.edu.cn
  • 基金资助:

    理论物理新疆维吾尔自治区重点学科基金, 新疆维吾尔自治区自然科学基金(2010211A21)和新疆维吾尔自治区高校教育重点项目基金(xjedu2009i27)资助项目

Structures, Stabilities and Electronic Properties of InAs Tubelike Clusters and Single-Walled InAs Nanotubes

LIU Zhi-Feng, ZHU Heng-Jiang, CHEN Hang, LIU Li-Ren   

  1. School of Physics and Electronic Engineering, Xinjiang Normal University, Urumchi 830054, P. R. China
  • Received:2011-05-16 Revised:2011-07-01 Published:2011-08-26
  • Contact: ZHU Heng-Jiang E-mail:zhj@xjnu.edu.cn
  • Supported by:

    The project was supported by the Key Subject of Theoretical Physics of Xinjiang Uygur Autonomous Region, China, Natural Science Foundation of Xinjiang Uygur Autonomous Region, China (2010211A21), and Key Project of Xinjiang Uygur Autonomous Region Higher Education, China (xjedu2009i27).

摘要: 采用密度泛函理论研究了InnAsn (n≤90)管状团簇以及单壁InAs 纳米管的几何结构、稳定性和电子性质. 小团簇InnAsn (n=1-3)基态结构和电子性质的计算结果与已有报道相一致. 当n≥4 时优化得到了一族稳定的管状团簇, 其结构基元(In 原子与As原子交替排列的四元环和六元环结构)满足共同的衍化通式. 团簇的平均结合能表明横截面为八个原子的管状团簇稳定性最好. 管状团簇前线轨道随尺寸的变化规律有效地解释了一维稳定管状团簇的生长原因, 同时也说明了实验上之所以能合成InAs 纳米管的微观机理. 此外, 研究结果表明通过管状团簇的有效组装可得到宽带隙的InAs半导体单壁纳米管.

关键词: InnAsn管状团簇, InAs纳米管, 密度泛函理论, 几何结构, 稳定性, 电子性质

Abstract: The geometric structures, stabilities, and electronic properties of InnAsn tubelike clusters at up to n=90 and single-walled InAs nanotubes (InAsNTs) were studied by density functional theory (DFT) calculations. The lowest-energy structures and electronic properties of the small InnAsn (n=1-3) clusters are consistent with those found in earlier studies. A family of stable tubelike structures with In-As alternating arrangement was observed when n≥4 and their structural units (four-membered rings and sixmembered rings) obey the general developing formula. The average binding energies of the clusters show that the tubelike cluster with eight atoms in the cross section is the most stable cluster. The sizedependent properties of the frontier molecular orbital surfaces explain why we can successfully obtain long and stable tubelike clusters. They also illustrate the reason why InAsNTs can be synthesized experimentally. We also found that the single-walled InAsNTs can be prepared by the proper assembly of tubelike clusters to form semiconductors with large bandgap.

Key words: InnAsn tubelike cluster, InAs nanotube, Density functional theory, Geometric structure, Stability, Electronic property

MSC2000: 

  • O641