STRUCTURAL, ELECTRONIC, AND MAGNETIC-PROPERTIES OF SMALL RHODIUM CLUSTERS

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	STRUCTURAL, ELECTRONIC, AND MAGNETIC-PROPERTIES OF SMALL RHODIUM CLUSTERS
	J. L. Yang ; F. Toigo ; K. L. Wang
刊名	Physical Review B
	1994
卷号	50 期号:11 页码:7915-7924
关键词	transition-metal clusters cobalt clusters iron clusters nickel clusters binding-energy reactivity
ISSN号	1098-0121
中文摘要	The structural, electronic, and magnetic properties of small Rh-N clusters (N = 2-8,10,12,13, and 19) are studied using the discrete-variational local-spin-density-functional method. The groundstate structures of Rh-2, Rh-3, and Rh-4 are obtained and found to exhibit a tendency toward higherdimensional geometries with longer bond lengths and more nearest-neighbor bonds. The equilibrium bond lengths in the chosen geometry for the Rh-5-Rh-8, Rh-10, Rh-12, and Rh-13 clusters are determined and show 4-6% bond length contractions compared with the bulk interatomic spacing. A. complex size dependence of the magnetic properties of the Rhry clusters is found to be consistent with a recent experiment. The average magnetic moment per atom of the Rh-N clusters varies from 0 mu(B) to 2 mu(B). The clusters with magnetic ground states have ferromagnetic interactions, while-the local moments of the 5s and 5p often align antiferromagnetically with that of the 4d. The calculated magnetic moments of the Rh-10, Rh-12, Rh-13, and Rh-19 clusters are compared and discussed with the experimental ones. Icosahedral growth is suggested for Rh clusters. The reactivity of the Rh-N clusters toward H-2, N-2, and CO molecules is predicted. The densities of states, exchange splittings, valence band widths, and ground-state electronic configurations are presented for all the clusters. Finally an energy difference is identified which may be used as the criterion for the existence of multiple magnetic solutions in local-spin-density-functional calculations.
原文出处	://WOS:A1994PJ43700084
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/38958]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	J. L. Yang,F. Toigo,K. L. Wang. STRUCTURAL, ELECTRONIC, AND MAGNETIC-PROPERTIES OF SMALL RHODIUM CLUSTERS[J]. Physical Review B,1994,50(11):7915-7924.
APA	J. L. Yang,F. Toigo,&K. L. Wang.(1994).STRUCTURAL, ELECTRONIC, AND MAGNETIC-PROPERTIES OF SMALL RHODIUM CLUSTERS.Physical Review B,50(11),7915-7924.
MLA	J. L. Yang,et al."STRUCTURAL, ELECTRONIC, AND MAGNETIC-PROPERTIES OF SMALL RHODIUM CLUSTERS".Physical Review B 50.11(1994):7915-7924.