Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n=1-8)

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	Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n=1-8)
	Y. F. Li; Y. Li; X. Y. Kuang
	2013
发表期刊	European Physical Journal D
ISSN	1434-6060
卷号	67 期号:7
摘要	Employing first-principles density functional theory at the PW91PW91 level, the equilibrium geometries, relative stabilities, and electronic properties of bimetallic AunM2 (M = Na, Mg, Al; n = 1-8) clusters have been systematically investigated in comparison with pure gold clusters. The optimised results indicate that the doping atom Na trends to occupy a peripheral site in the host, while Mg and Al atoms favour the center site. Furthermore, Al-induced geometries become three-dimensional more easily. Much to our surprise, in the most stable isomers, doping with binary Group-III metal atoms markedly changes the geometries of the ground-state Aun+2 clusters, and higher average atomic binding energies are found in Al-doped clusters. The calculated fragmentation energies, second-order difference of energies, HOMO-LUMO energy gaps, and chemical hardness as a function of cluster size exhibit a pronounced odd-even alternating phenomenon, suggesting the clusters with closed electronic shells have higher relative stabilities. A natural population analysis has been performed to understand the effects of different doping atoms on electronic properties.
部门归属	[li, yan-fang ; li, yang] e china inst technol, sch sci, nanchang 330013, peoples r china. [li, yan-fang ; kuang, xiao-yu] 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. ; li, yf (reprint author), e china inst technol, sch sci, nanchang 330013, peoples r china. ; scu_lyf@163.com
关键词	Mass-spectrometric Determination Photoelectron-spectroscopy Intermetallic Compounds Dissociation-energies Molecules Silver Oxidation Anions Aumg Chemistry
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71341
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. F. Li,Y. Li,X. Y. Kuang. Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n=1-8)[J]. European Physical Journal D,2013,67(7).
APA	Y. F. Li,Y. Li,&X. Y. Kuang.(2013).Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n=1-8).European Physical Journal D,67(7).
MLA	Y. F. Li,et al."Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n=1-8)".European Physical Journal D 67.7(2013).