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

被引：4

作者：

Xiao-Yong, Liu ^{[1
]}

Zheng-He, Zhu ^{[2
]}

Yong, Sheng ^{[1
]}

机构：

[1] Sichuan Univ, Coll Mat Sci & Engn, Chengdu 610065, Peoples R China

[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

CHINESE PHYSICS B | 2011年 / 20卷 / 11期

基金：

中国国家自然科学基金;

关键词：

clusters; Agn-1Y; stability; electronic properties; ELECTRONIC-PROPERTIES; CATALYTIC-ACTIVITY; GOLD CLUSTERS; AG-PD; SPECTROSCOPY; AU;

D O I：

10.1088/1674-1056/20/11/113101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Agn-1Y (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 Agn-1Y (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 Agn-1Y clusters are still improved compared with that of the three-dimensional Ag-n clusters.

引用

页数：7

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