Ag_(n-1)Si(n=5-10)团簇结构与性质研究  

Investigation of structures and properties of Ag_(n-1)Si clusters (n=5-10)

作　　者：邹松霖 罗有华[1] ZOU Song-Lin;LUO You-Hua(School of Physics,East China University of Science and Technology,Shanghai 200237,China)

机构地区：[1]华东理工大学物理学院,上海200237

出　　处：《原子与分子物理学报》2024年第1期87-91,共5页Journal of Atomic and Molecular Physics

摘　　要：采用密度泛函理论研究了Ag_(n-1)Si团簇(n=5-10)的几何结构和物理性质.首先得到体系最低能量结构,其中Ag5Si和Ag7Si团簇的结构比之前研究中结构能量更低.通过分析相应结构的能隙,平均结合能,二阶能量差可以发现Si原子的加入可以加强团簇结构稳定性,使团簇更加紧凑.在团簇尺寸n=5-10的范围里,拥有八个价电子的Ag4Si团簇在以上三个方面都显示出非常稳定的特点.通过分析Ag_(n-1)Si团簇(n=5-10)的差分电荷发现,电荷的转移主要发生在Si原子与其相邻的Ag原子之间,Si原子和附近的Ag原子之间产生了强烈的共价相互作用,是团簇稳定性增强的重要原因.The geometric structures and electronic properties of silicon doped silver clusters Ag_(n-1)Si(n = 5-10) have been investigated by using density functional theory. The structures of Ag5Si and Ag7Si clusters with lower energy than the previous reports have been find. The energy gaps, average binding energies and second-order energy differences of the clusters exhibit that the additional silicon atom can enhance the stability of the cluster structures and make the clusters more compact, where the Ag4Si cluster with eight valance electrons demonstrates remarkable stability in the range from n = 5 to 10. The deformation charge densities of Ag_(n-1)Si(n = 5-10) present the charges transfer between the silicon atom and adjacent silver atoms. There are prominent covalent interactions, which lead to the enhanced stability of clusters.

关 键 词：团簇 硅掺杂银团簇 密度泛函理论 

分 类 号：O561[理学—原子与分子物理]