Density functional theory study of neutral AlSn(n=2–9) clusters

doi:10.1088/1674-1056/20/3/033101

Abstract This paper investigates the geometrical structures and relative stabilities of neutral AlS_n(n=2–9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311G(d) level. The ground state structures of the AlS_n show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlS_n clusters. The structures of pure S_n are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlS_n(n=2–9) clusters, AlS₄ and AlS₆ are the most stable.

Keywords: aluminum sulfur clusters density functional theory structure and stability energy

Received: 31 March 2010
Revised: 25 September 2010
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	36.40.Mr	(Spectroscopy and geometrical structure of clusters)
	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 Nos. 10647008 and 50971099), the Research Fund for the Higher Education Doctoral Program (Grant No. 20096101110017), Key Project of Natural Science Foundation of Shaanxi Province of China (Grant No. 2010JZ002), and the Graduate Innovation Fund of the Northwest University of China (Grant No. 09YZZ44).

Cite this article:

Li Ting-Xin(李听昕), Wang Lin(王林), Wang Fei(王飞), Chen Jun(陈军), Jiang Zhen-Yi(姜振益), and Li Li-Sha(李莉莎) Density functional theory study of neutral AlS_n(n=2–9) clusters 2011 Chin. Phys. B 20 033101

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Density functional theory study of neutral AlSn(n=2–9) clusters

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Density functional theory study of neutral AlS_n(n=2–9) clusters