原子与分子物理学报2018，Vol.35Issue(2)：221-227,7.DOI:10.3969/j.issn.1000-0364.2018.02.008
RbSinq(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 RbSinq(n=2-12;q=±1)clusters
摘要
Abstract
The effect of Rb atoms doping on the geometries,and electronic properties of charged silicon clusters RbSinq(n=2-12;q=±1)has been studied in detail using the density functional theory at B3LYP level.Com-pared with RbSinclusters,the geometric structures of ground state RbSin±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 RbSi2,5+1 and RbSi2,5,10-1 have more stable feature in all studied clusters and attachment or de-tachment of one electron enhances the chemical stabilities of RbSinq 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Key words
RbSin±1 clusters/Geometric structure/Electronic properties分类
化学化工引用本文复制引用
哈申图雅,张帅,王翀,李根全..RbSinq(n=2-12;q=±1)团簇结构、稳定性与电子性质的理论研究[J].原子与分子物理学报,2018,35(2):221-227,7.基金项目
2016年度河南省高等学校重点科研项目(16A430023) （16A430023）
