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
	1994
发表期刊	Physical Review B
ISSN	1098-0121
卷号	50 期号:11 页码:7915-7924
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.
部门归属	univ sci & technol china,ctr fundamental phys,hefei 230026,peoples r china. univ padua,dipartimento fis,i-35100 padua,italy. inst nazl fis mat,consorzio interuniv struttura mat,i-35100 padua,italy.;yang, jl (reprint author), acad sinica,int ctr mat phys,shenyang 110015,peoples r china
关键词	Transition-metal Clusters Cobalt Clusters Iron Clusters Nickel Clusters Binding-energy Reactivity
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/38958
专题	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.