%0 Journal Article
%T RbSinq(n=2-12;q=±1)团簇结构、稳定性与电子性质的理论研究<br>Theoretical study on the structures, stability and electronic properties of RbSinq(n=2-12;q=±1) clusters
%A 哈申图雅
%A 张帅
%A 王？
%A 李根全
%J 原子与分子物理学报
%D 2018
%X 运用密度泛函理论中的杂化密度泛函B3LYP方法，对RbSinq(n=2-12;q=±1)进行了系统的研究。结果发现：大多数RbSin±1团簇的基态结构与对应中性RbSin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，RbSi2,5+1与RbSi2,5,10-1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HOMO-LUMO能隙之间的关系。<br>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. Compared with RbSin clusters, 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 stability revealed that the RbSi2,5+1与RbSi2,5,10-1 have more stable feature in all studied clusters and attachment or detachment of one electron enhance the chemical stabilities of RbSinq clusters. The analysis of internal charge transfer shown that the Rb atoms always possess the positive charge and strong spd hybridization exists in the Rb atoms. Finally, the relationship between static polarizability and HOMO-LUMO gaps are discussed.
%K RbSin±1团簇 基态结构 电子性质&lt
%K br&gt
%K RbSin±1 clusters geometric structure electronic properties
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17172&flag=1