物理化学学报2011，Vol.27Issue(9)：2079-2087,9.
InAs管状团簇及单壁InAs纳米管的结构、稳定性和电子性质
Structures, Stabilities and Electronic Properties of InAs Tubelike Clusters and Single-Walled InAs Nanotubes
摘要
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.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Key words
InnAsn tubelike cluster/InAs nanotube/Density functional theory/Geometric structure/Stability/Electronic property分类
化学化工引用本文复制引用
刘志锋,祝恒江,陈杭,刘立仁..InAs管状团簇及单壁InAs纳米管的结构、稳定性和电子性质[J].物理化学学报,2011,27(9):2079-2087,9.基金项目
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 X injiang Uygur Autonomous Region Higher Education,China (xjedu2009i27).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 （2010211A21）
