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

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

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.

Keywords: Au_n-2Y₂ clusters density function theory geometric property electronic property

Received: 06 July 2009
Revised: 09 September 2009
Accepted manuscript online:

PACS:	61.46.Bc	(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No.~10276028), and the Education Committee of Chongqing, China (Grant No.~KJ051105).

Cite this article:

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 2010 Chin. Phys. B 19 033602

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

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