In_nAs_n(n=1～20)小团簇几何结构与电子性质的第一性原理研究  

A first-principle study of the structures and electronic properties of smallIn_nAs_n(n=1～20) clusters

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

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,重庆400044

出　　处：《原子与分子物理学报》2012年第2期273-280,共8页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区理论物理重点学科基金;新疆维吾尔自治区自然科学基金项目(2010211A21);新疆维吾尔自治区高校重点项目基金(XJEDU2009i27)

摘　　要：基于密度泛函理论的第一性原理方法,采用B3LYP下的赝势基组LanL2DZ,研究了In_nAs_n(n=1～20)团簇的基态几何结构、相对稳定性、电子性质及其振动光谱.结果表明,当n=5～11时团簇的基态构型为层状结构;当n=12～20时团簇的基态构型为笼状结构.团簇平均结合能、二阶能量差分和HOMO-LUMO能隙均在n=9,12,18出现极大值,说明In_9 As_9、In_(12) As_(12)和In_(18) As_918)为幻数团簇.另外,HOMO-LUMO能隙的计算结果表明In_nAs_n(n=1～20)团簇具有宽带隙半导体特征.The lowestenergy structures, stabilities, electronic properties and vibrational spectrum of Inn Ash （n= 120） clusters were studied by means of the densityfunctional theory at the B3LYP/LanL2DZ level. The results show that the lowestenergy structures are samdwichs when n=511. However, the structures are cagelike configuration when n=1220. There is a peak value at n=9, 12 and 18 for av erage binding energy, secondorder difference of total energy and HOMOLUMO gap. This demon strates that IngAs9, InlzAslz and InlsAs18 are magic number clusters. Moreover, the results of the calcu lation of IIOMOLUMO gap suggest that InnAs, （n= 120） clusters have typical semiconductor charac teristics with a large band gap.

关 键 词：InAs团簇 密度泛函理论 几何结构 电子性质 

分 类 号：O561.1[理学—原子与分子物理]