Density functional study of Ag_(n-1)Y(n=2-10) clusters  

作　　者：刘小勇 朱正和 盛勇 

机构地区：[1]College of Material Science and Engineering,Sichuan University [2]Institute of Atomic and Molecular Physics,Sichuan University

出　　处：《Chinese Physics B》2011年第11期176-182,共7页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant No.10676022)

摘　　要：Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-lY （n = 2-10） clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Agn and Ag_n-lY （n = 2-10） clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Agn clusters are greatly changed. In addition, the thermodynamic stabilities of the Agn clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-lY clusters are still improved compared with that of the three-dimensional Agn clusters.Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-lY （n = 2-10） clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Agn and Ag_n-lY （n = 2-10） clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Agn clusters are greatly changed. In addition, the thermodynamic stabilities of the Agn clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-lY clusters are still improved compared with that of the three-dimensional Agn clusters.

关 键 词：CLUSTERS Ag_n-lY STABILITY electronic properties 

分 类 号：O614.122[理学—无机化学]