Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study

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	Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study
	Y. F. Li; X. Y. Kuang; S. J. Wang; Y. R. Zhao
	2010
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	114 期号:43 页码:11691-11698
摘要	First-principle density functional theory is used for studying the anion gold clusters doped with magnesium atom. By performing geometry optimizations, the equilibrium geometries, relative stabilities, and electronic and magnetic properties of [Au(n)Mg](-) (n = 1-8) clusters have been investigated systematically in comparison with pure gold clusters. The results show that doping with a single Mg atom dramatically affects the geometries of the ground-state Au(n+1)(-) clusters for n = 2-7. Here, the relative stabilities are investigated in terms of the calculated fragmentation energies, second-order difference of energies, and highest occupied-lowest unoccupied molecular orbital energy gaps, manifesting that the ground-state [Au(n)Mg](-) and Au(n+1)(-) clusters with odd-number gold atoms have a higher relative stability. In particular, it should be noted that the [Au(3)Mg](-) cluster has the most enhanced chemical stability. The natural population analysis reveals that the charges in [Au(n)Mg](-)(n = 2-8) clusters transfer from the Mg atom to the Au frames. In addition, the total magnetic moments of [Au(n)Mg](-) clusters exhibit an odd even oscillation as a function of cluster size, and the magnetic effects mainly come from the Au atoms.
部门归属	[li, yan-fang; kuang, xiao-yu; wang, su-juan; zhao, ya-ru] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, china & int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kuang@163.com
关键词	Photoelectron-spectroscopy Bimetallic Clusters Optical-properties Binary Clusters Silver Clusters Molecules Metal Chemistry Aumg Predictions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31248
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. F. Li,X. Y. Kuang,S. J. Wang,et al. Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study[J]. Journal of Physical Chemistry A,2010,114(43):11691-11698.
APA	Y. F. Li,X. Y. Kuang,S. J. Wang,&Y. R. Zhao.(2010).Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study.Journal of Physical Chemistry A,114(43),11691-11698.
MLA	Y. F. Li,et al."Geometries, Stabilities, and Electronic Properties of Small Anion Mg-Doped Gold Clusters: A Density Functional Theory Study".Journal of Physical Chemistry A 114.43(2010):11691-11698.