ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I)

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	ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I)
	ZHANG DR ; WU JA ; YAN JM
刊名	theochem-journal of molecular structure
	1993
卷号	101 期号:3 页码:187-191
关键词	SPHEROIDAL CARBON SHELLS MOLECULAR-ORBITAL THEORY ATOM-SUPERPOSITION C60 COMPLEXES C-60 SUPERCONDUCTIVITY STABILITY CLUSTERS SERIES
ISSN号	0166-1280
中文摘要	the geometrical parameters and electronic structures of c60, (a partial derivative c60) (a = li, na, k, rb, cs) and (h partial derivative c60) (h = f, cl, br, i) have been calculated by the ehmo/ased (atom superposition and electron delocalization) method. when putting a central atom into the c60 cage, the frontier and subfrontier orbitals of (a partial derivative c60) (a = li, na, k, rb, cs) and (h partial derivative c60) (h = f, cl) relative to those of c60 undergo little change and thus, from the viewpoint of charge transfer, a (a = li, na, k, rb, cs) and h (h = f, cl) are simply electron donors and acceptors for the c60 cage respectively. br is an electron acceptor but it does influence the frontier and subfrontier mos for the c60 cage, and although there is no charge transfer between i and the c60 cage, the frontier and subfrontier mos for the c60 cage are obviously influenced by i. the stabilities deltae(x) (deltae(x) = (e(x) + e(c60)) - e(x partial derivative c60)) follow the sequence i < br < none < cl < f < li < na < k < rb < cs while the cage radii r follow the inverse sequence. the stability order and the cage radii order have been explained by means of the (exp-6-1) potential.
学科主题	半导体物理
收录类别	SCI
语种	英语
公开日期	2010-11-15
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/14081]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	ZHANG DR,WU JA,YAN JM. ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I)[J]. theochem-journal of molecular structure,1993,101(3):187-191.
APA	ZHANG DR,WU JA,&YAN JM.(1993).ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I).theochem-journal of molecular structure,101(3),187-191.
MLA	ZHANG DR,et al."ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I)".theochem-journal of molecular structure 101.3(1993):187-191.