InSi_n(n=2-15)团簇结构、稳定性与电子性质的理论研究  

Theoretical study on the structures,stability and electronic properties of InSi_n(n = 2-15) clusters

作　　者：桑杰扎布 叶铁[2] 丁宁[3] 卜肖宁 王卓[2] 张帅[3] 

机构地区：[1]锡林郭勒职业学院桑杰扎布大师工作室,锡林浩特026000 [2]南阳师范学院机械与电子工程学院,南阳473061 [3]南阳师范学院物理与电子工程学院,南阳473061

出　　处：《原子与分子物理学报》2017年第4期649-655,共7页Journal of Atomic and Molecular Physics

基　　金：2016年度河南省高等学校重点科研项目(16A430023)

摘　　要：使用卡里普索(CALYPSO)结构预测程序并结合密度泛函理论,在B3LYP/GENECP基组水平上,对InSi_n(n=2-15)团簇的几何结构进行优化与计算.结构优化表明:InSi_n团簇的最低能量构型趋于立体结构(n>2),且形成In原子戴帽InSi_(n-1)团簇结构.稳定性分析发现InSi_(12)团簇为幻数结构,In原子的掺杂降低了Si_(n+1)团簇的稳定性.团簇中的电荷总是由In原子向Si原子转移.最后讨论了团簇的电子局域密度函数、红外与拉曼光谱.The structures and electronic properties for global minimum geometric structures of InSin （n = 2 -15 ） clusters have been studied using the CALYPSO structure searching program coupled with density functional theo- ry calculations. A lot of low - energy geometric isomers are optimized at the B3LYP / GENECP theory level. The optimized structures indicated that the lowest -energy InSin clusters favor the three -dimensional configuration （ n 〉 2） and the InSin-1 structure capped with one In atom is the dominant growth behavior for different sized In- Sin clusters. Based on the analysis of stability, it can be seen that InSi12 is the magic cluster and the chemical stability of pure Sin＋1 cluster is reduced by doping one In atom. Additionally, the results of natural population charge suggested that the In atom possesses positive charge for n = 2 - 15. Finally, the electrostatic potential, in- frared and Raman spectra are discussed.

关 键 词：InSin团簇 基态结构 电子性质 

分 类 号：O641[理学—物理化学]