Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10)

IMR OpenIR

	Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10)
	H. Q. Wang; X. Y. Kuang; H. F. Li
	2009
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	113 期号:51 页码:14022-14028
摘要	The geometrical structures, relative stabilities, electronic, and magnetic properties of zinc-doped gold cluster anions Au(n)Zn(-) (2 <= n <= 10) have been systematically investigated by means of first-principles density functional calculations at the B3LYP level. The results show that the most stable isomers have a planar structure and resemble pure gold cluster anions in shape, and no 3D isomers were obtained. Calculated dissociation energy, the second difference energy, and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon, The first vertical detachment energy of the anion clusters were calculated and compared with available experimental results. A good agreement between experimental and theoretical results suggests good prediction of the lowest-energy structures for all Clusters calculated in the present study. Furthermore, both the local and total magnetic moments display a pronounced odd-even oscillation with the number of gold atoms.
部门归属	[wang, huai-qian; kuang, xiao-yu; li, hui-fang] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scukxy@163.com
关键词	Effective Core Potentials Density-functional Calculations Ion Mobility Measurements Molecular Calculations Photoelectron-spectroscopy Nanostructures Transition Oxidation Cations Shape
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32351
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Q. Wang,X. Y. Kuang,H. F. Li. Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10)[J]. Journal of Physical Chemistry A,2009,113(51):14022-14028.
APA	H. Q. Wang,X. Y. Kuang,&H. F. Li.(2009).Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10).Journal of Physical Chemistry A,113(51),14022-14028.
MLA	H. Q. Wang,et al."Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10)".Journal of Physical Chemistry A 113.51(2009):14022-14028.