RbSi_n^q(n=2-12;q=±1)团簇结构、稳定性与电子性质的理论研究  

Theoretical study on the structures,stabilities and electronic properties of RbSi_n^q(n = 2-12; q = ± 1) clusters

作　　者：哈申图雅[1] 张帅[2] 王翀[2] 李根全[3] HASHEN Tu-Ya;ZHANG Shuai;WANG Chong;LI Geng-Quan(Department of Mechanical&Electronic Engineering,Tongliao Vocational College,Tongliao 028000,China;Department of Physics&Electronic Engineering,Nanyang Normal University,Nanyang 473061,China;Department of Mechanical&Electronic Engineering,Nanyang Normal University,Nanyang 473061,China)

机构地区：[1]通辽职业学院机电工程系,通辽028000 [2]南阳师范学院物理与电子工程学院,南阳473061 [3]南阳师范学院机械与电子工程学院,南阳473061

出　　处：《原子与分子物理学报》2018年第2期221-227,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：运用密度泛函理论中的杂化密度泛函B3LYP方法,对RbSi_n^q(n=2-12;q=±1)进行了系统的研究。结果发现:大多数RbSi_n^(±1)团簇的基态结构与对应中性Rb Sin团簇的结构不相同,这与电离势及电子亲和能的讨论结果相吻合;得失电子明显提高了体系的稳定性,Rb Si_(2,5)^(+1)与Rb Si_(2,5,10)^(-1)分别是对应团簇中的相对稳定结构;Rb原子总是占有正电荷并且其内部发生了spd杂化。最后讨论了团簇的极化率与最高占据轨道-最低未占据轨道能隙之间的关系。The effect of Rb atoms doping on the geometries,and electronic properties of charged silicon clusters RbSi n q(n=2-12;q=±1)has been studied in detail using the density functional theory at B3LYP level.Compared with RbSi n clusters,the geometric structures of ground state RbSi n±1 clusters show different appearance,which are in line with the calculated ionization potential and electron affinity values.The analysis of stabilities revealed that the RbSi 2,5+1 and RbSi 2,5,10-1 have more stable feature in all studied clusters and attachment or detachment of one electron enhances the chemical stabilities of RbSi n q clusters.The analysis of internal charge transfer shown that the Rb atoms always possess the positive charge and the strong spd hybridization exists in the Rb atoms.Finally,the relationship between static polarizability,highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO)gaps are discussed.

关 键 词：RbSin±1团簇 基态结构 电子性质 

分 类 号：O641.121[理学—物理化学]