Geometric, stable and electronic properties of Aun-2Y2 (n=3-8) clusters

doi:10.1088/1674-1056/19/3/033602

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33602-033602.doi: 10.1088/1674-1056/19/3/033602

Geometric, stable and electronic properties of Au_n-2Y₂ (n=3-8) clusters

毛华平¹, 王红艳², 齐凯天³, 盛勇³

(1)Department of Chemistry and Environment Engineering, Chongqing Three Gorges, Chongqing 404000, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Material Science and Engineering College, Sichuan University, Chengdu 610065, China

收稿日期:2009-07-06 修回日期:2009-09-09 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No.~10276028), and the Education Committee of Chongqing, China (Grant No.~KJ051105).

Geometric, stable and electronic properties of Au_n-2Y₂ (n = 3-8) clusters

Qi Kai-Tian(齐凯天)^a), Mao Hua-Ping(毛华平)^b), Wang Hong-Yan(王红艳)^c), and Sheng Yong(盛勇)^a)†

^a Material Science and Engineering College, Sichuan University, Chengdu 610065, China; ^b Department of Chemistry and Environment Engineering, Chongqing Three Gorges, Chongqing 404000, China; ^c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2009-07-06 Revised:2009-09-09 Online:2010-03-15 Published:2010-03-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No.~10276028), and the Education Committee of Chongqing, China (Grant No.~KJ051105).

摘要/Abstract

摘要： Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Au_n-2Y₂ clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd--even oscillatory behaviours of Au_n-1Y and Au_n disappear. The properties of Au_n-2Y₂ clusters are close to those of pure yttrium clusters.

Abstract: Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Au_n-2Y₂ clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd--even oscillatory behaviours of Au_n-1Y and Au_n disappear. The properties of Au_n-2Y₂ clusters are close to those of pure yttrium clusters.

Key words: Au_n-2Y₂ clusters, density function theory, geometric property, electronic property

中图分类号: (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))

61.46.Bc

73.22.-f (Electronic structure of nanoscale materials and related systems) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

齐凯天, 毛华平, 王红艳, 盛勇. Geometric, stable and electronic properties of Au_n-2Y₂ (n=3-8) clusters[J]. 中国物理B, 2010, 19(3): 33602-033602.

Qi Kai-Tian(齐凯天), Mao Hua-Ping(毛华平), Wang Hong-Yan(王红艳), and Sheng Yong(盛勇). Geometric, stable and electronic properties of Au_n-2Y₂ (n = 3-8) clusters[J]. Chin. Phys. B, 2010, 19(3): 33602-033602.

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Geometric, stable and electronic properties of Au_n-2Y₂ (n=3-8) clusters

Geometric, stable and electronic properties of Au_n-2Y₂ (n = 3-8) clusters

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