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

• 作 者: 刘小勇 朱正和 盛勇
• 机 构: College of Material Science and Engineering,Sichuan University,Institute of Atomic and Molecular Phy
• 出 处: Chinese Physics B
• 发表日期: 2011年11期
• 关键词: doping silver thermodynamic yttrium bonding filled orbital sizes ultraviolet dia

Employing the density functional theory,we investigate the lowest-energy geometric,the stable and the electronic properties of Ag_(n-1)Y(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 Ag_n and Ag_(n-1)Y(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 Ag_n clusters are greatly changed.In addition,the thermodynamic stabilities of the Ag_n clusters are enhanced generally with the doping of the Y atoms.In addition,the chemical stabilities of the Ag_(n-1)Y clusters are still improved compared with that of the three-dimensional Ag_n clusters.

Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_ (n-1) Y (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 Ag_n and Ag_ (n-1) Y (n = 2-10) clusters were also studied. The results show that for the doping of the yttrium atoms , the structures and the average binding lengths of the Ag_n clusters are greatly changed. In addition, the thermodynamic stabilities of the Ag_n clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_ (n-1 ) Y clusters are still improved compared with that of the three-dimensional Ag_n clusters.