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

doi:10.1088/1674-1056/20/11/113101

中国物理B ›› 2011, Vol. 20 ›› Issue (11): 113101-113101.doi: 10.1088/1674-1056/20/11/113101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

刘小勇¹, 盛勇¹, 朱正和²

(1)College of Material Science and Engineering, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2010-06-25 修回日期:2011-05-25 出版日期:2011-11-15 发布日期:2011-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10676022).

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

Liu Xiao-Yong(刘小勇)^a), Zhu Zheng-He(朱正和)^b), and Sheng Yong(盛勇)^a)†

^a College of Material Science and Engineering, Sichuan University, Chengdu 610065, China; ^b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2010-06-25 Revised:2011-05-25 Online:2011-11-15 Published:2011-11-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10676022).

摘要/Abstract

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

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

Key words: clusters, Ag_n-1Y, stability, electronic properties

中图分类号: (Ab initio calculations)

31.15.A-

36.40.Mr (Spectroscopy and geometrical structure of clusters) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

刘小勇, 朱正和, 盛勇. Density functional study of Ag_n-1Y (n=2–10) clusters[J]. 中国物理B, 2011, 20(11): 113101-113101.

Liu Xiao-Yong(刘小勇), Zhu Zheng-He(朱正和), and Sheng Yong(盛勇) . Density functional study of Ag_n-1Y (n=2–10) clusters[J]. Chin. Phys. B, 2011, 20(11): 113101-113101.

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

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

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