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	The geometrical structure, electronic structure and magnetism of bimetallic Au (n) M-2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters
	Gu Juan ; Wang ShanYing ; Gou BingCong
	2010-10-12 ; 2010-10-12
关键词	density functional theory first-principles cluster electronic structure magnetism TRANSITION-METAL CLUSTERS 4D IMPURITIES CU STABILITY AL 3D Physics, Multidisciplinary
中文摘要	The geometrical structure, stability, magnetism, and electronic structure of bimetallic clusters AuM2 and Au2M2, where M are 4d transition metal elements, are investigated systematically by using the first-principles method based on density functional theory. The calculation results show that there is a large amount of low-energy isomers with the very similar structure. AuM2 and Au2M2 clusters display dramatic magnetism. The magnetic moment of the 4d element is either enhanced or weakened with respect to the bulk value, which is largely dependent on the orbital exchange-splitting.
语种	英语 ; 英语
出版者	SCIENCE PRESS ; BEIJING ; 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81627]
专题	清华大学
推荐引用方式 GB/T 7714	Gu Juan,Wang ShanYing,Gou BingCong. The geometrical structure, electronic structure and magnetism of bimetallic Au (n) M-2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters[J],2010, 2010.
APA	Gu Juan,Wang ShanYing,&Gou BingCong.(2010).The geometrical structure, electronic structure and magnetism of bimetallic Au (n) M-2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters..
MLA	Gu Juan,et al."The geometrical structure, electronic structure and magnetism of bimetallic Au (n) M-2 (n=1, 2; M=Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd) clusters".(2010).

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