Molecular mechanics on bonding and non-bonding interactions in (atom@C-60)
文献类型：期刊论文
| 作者 | Zhu, CB; Xu, ZJ; Yan, JM |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 1997-10-01 |
| 卷号 | 40期号:5页码:503-511 |
| 关键词 | C-60 Endohedral Complex (Alkali@c-60) (Halogen@c-60) Bonding And non-Bonding Interactions |
| ISSN号 | 1001-652X |
| 英文摘要 | The interactions between the embedded atom X (X = Li, Na, K, Rb, Cs; F, Cl, Br, I) and C-60 cage in the endohedral-form complexes (X@C-60) are calculated and discussed according to molecular mechanics from the point of view of the bonding and non-bonding. It is found from the computational results that for atoms with radii larger than Li's, their locations with the minimum interaction in (X@C-60) are at the cage center, while atom Li has an off-center location with the minimum interaction deviation of similar to 0.05 nm, and rte cage-environmeni in C-60 can be regarded as sphere-symmetry in the region with radius r of similar to 0.2. nm. It is shown that the interaction between X and C-60 cage is of non-bonding characteristic, and this non-bonding interaction is not purely electrostatic. The repulsion and dispersion in non-bonding interactions should not be neglected, which make important contribution to the location with minimum interaction of X, at center or off center. Some rules about the variations of interactions with atomic radii have been obtained. |
| 语种 | 英语 |
| WOS记录号 | WOS:A1997XU76800008 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/44777]  |
| 专题 | 中国科学院化学研究所 |
| 作者单位 | CHINESE ACAD SCI,INST CHEM,BEIJING 100080,PEOPLES R CHINA |
| 推荐引用方式 GB/T 7714 | Zhu, CB,Xu, ZJ,Yan, JM. Molecular mechanics on bonding and non-bonding interactions in (atom@C-60)[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,1997,40(5):503-511. |
| APA | Zhu, CB,Xu, ZJ,&Yan, JM.(1997).Molecular mechanics on bonding and non-bonding interactions in (atom@C-60).SCIENCE IN CHINA SERIES B-CHEMISTRY,40(5),503-511. |
| MLA | Zhu, CB,et al."Molecular mechanics on bonding and non-bonding interactions in (atom@C-60)".SCIENCE IN CHINA SERIES B-CHEMISTRY 40.5(1997):503-511. |
入库方式： OAI收割
来源：化学研究所
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