Ag_nPd^-(n=1~5)二元团簇的结构和电子性质

Structural and Electronic Properties of Bimetallic Ag_nPd^-(n =1~5) Cluster

采用密度泛函(PW91PW91)方法,结合LANL2DZ基组,优化得到了Ag_nPd^-(n=1~5)二元掺杂团簇稳定的基态结构和电子性质。研究结果表明:将Pd原子掺入Ag^n^-(n=1~5)负电簇能显著提高团簇的稳定性;平均原子键能随团簇尺寸的增大而呈逐渐增加的趋势。除Ag5Pd-具有三维结构外,其他较小掺杂团簇的电子基态倾向于平面二维结构。Ag_nPd^-团簇碎片化能量计算结果表明:AgPd^-和Ag_3Pd^-团簇的优势解离通道解离出单个Pd原子,而Ag_2Pd^-、Ag_4Pd^-和Ag_5Pd^-的优势解离通道解离出单个Ag原子。

The structure and electronic properties of bimetallic Ag_nPd^-(n =1 ~ 5) cluster anions were investigated by density functional method( PW91PW91) with LANL2 DZ basis set. The results show that the doping of Pd atoms can enhance the stability of Agn(n = 1 ~ 5) clusters,and the average atomic bond energy gradually increases with the increasing of cluster size. Excepting Ag_5Pd^-has three-dimensional structure,other anionic clusters possess planar structure. The calculation results of dissociation energy show that Ag Pd-and Ag_3Pd ^- prefer to eject a single Pd atom,while Ag_2Pd^-,Ag_4Pd^-and Ag_5Pd^-prefer to eject a single Ag atom.