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)
文献类型：期刊论文
| 作者 | ZHANG DR ; WU JA ; YAN JM |
| 刊名 | theochem-journal of molecular structure
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：半导体研究所
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