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	ELECTRONIC-STRUCTURE AND CHEMICAL BONDING OF A SERIES OF RARE-EARTH-METAL CLUSTERS R7X12Z
	GAO, S ; XU, GX ; LI, LM
刊名	inorganic chemistry
	1992
关键词	TRANSITION-METALS IODIDE CLUSTERS ZIRCONIUM BORON UNITS MN FE CO NI
DOI	10.1021/ic00049a021
英文摘要	The DV-Xalpha-SCC method was used to study the electronic structure and chemical bonding of a series of rare earth metal clusters, R7X12Z. (R = Sc, Y, Pr; X = Cl; Z = Co, Fe, N) The results show that for the clusters containing a transition metal atom at the center, the number of cluster valence molecular orbitals (CVMOs) is 9; for the empty cluster and the clusters containing a nonmetal element, the number of CVMOs is 7, the same as in (B6H6)2-. Among the calculated clusters, only in the empty cluster are there RE-RE metal-metal bonds; in the cluster (Sc6Cl12N)3-, there are weak RE-RE bonds; in the interstitial clusters containing a transition metal, the transition metal atom in the octahedral RE skeleton forms covalent bonds with six RE atoms. The main contributions to the RE-TM bonding come from the 5d, 6s orbitals of RE and d, p orbitals of TM. The 4f orbitals of rare earth metal atoms are nonbonding. The bonding of RE-X is mainly ionic in character. The valence electron counting rules for octahedral clusters have been discussed based on molecular orbital analysis.; Chemistry, Inorganic & Nuclear; SCI(E); 5; ARTICLE; 23; 4829-4833; 31
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/403248]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	GAO, S,XU, GX,LI, LM. ELECTRONIC-STRUCTURE AND CHEMICAL BONDING OF A SERIES OF RARE-EARTH-METAL CLUSTERS R7X12Z[J]. inorganic chemistry,1992.
APA	GAO, S,XU, GX,&LI, LM.(1992).ELECTRONIC-STRUCTURE AND CHEMICAL BONDING OF A SERIES OF RARE-EARTH-METAL CLUSTERS R7X12Z.inorganic chemistry.
MLA	GAO, S,et al."ELECTRONIC-STRUCTURE AND CHEMICAL BONDING OF A SERIES OF RARE-EARTH-METAL CLUSTERS R7X12Z".inorganic chemistry (1992).

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