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

doi:10.1021/jp908084u

IMR OpenIR

	Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: AunZn- (2 <= n <= 10)
	Wang, Huai-Qian 1; Kuang, Xiao-Yu 1,2; Li, Hui-Fang 1
通讯作者	Kuang, Xiao-Yu(scukxy@163.com)
	2009-12-24
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 AunZn- (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.
资助者	Education Ministry of China ; National Natural science Foundation of China
DOI	10.1021/jp908084u
收录类别	SCI
语种	英语
资助项目	Education Ministry of China[20050610011] ; National Natural science Foundation of China[10774103]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000272713700002
出版者	AMER CHEMICAL SOC
引用统计	被引频次：24[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/97127
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Wang, Huai-Qian,Kuang, Xiao-Yu,Li, Hui-Fang. Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: AunZn- (2 <= n <= 10)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(51):14022-14028.
APA	Wang, Huai-Qian,Kuang, Xiao-Yu,&Li, Hui-Fang.(2009).Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: AunZn- (2 <= n <= 10).JOURNAL OF PHYSICAL CHEMISTRY A,113(51),14022-14028.
MLA	Wang, Huai-Qian,et al."Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: AunZn- (2 <= n <= 10)".JOURNAL OF PHYSICAL CHEMISTRY A 113.51(2009):14022-14028.