Energy relationship and the polarization of C-60 cage in the endohedral complexes (X@C-60)

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	Energy relationship and the polarization of C-60 cage in the endohedral complexes (X@C-60)
	Xu, ZJ; Zhu, CB; Yan, JM
刊名	CHINESE JOURNAL OF CHEMISTRY
	1998-05-01
卷号	16 期号:3 页码:196-208
关键词	C-60 (X@c-60) Endohedral Complexes Polarization Of C-60 Cage Energy Relationship In (X@c-60)
ISSN号	1001-604X
英文摘要	In this paper, we carry out the calculation on the system (X@C-60) (X=Li, Na, K, Rb, Cs; F, Cl, Br, I), where the position of X changes along 5 typical symmetry directions. For the calculation of quantum chemistry we use EHMO/ASED method, for the calculation of molecular mechanics we use Buckingham potential (exp-6-1) function, and for the calculation of thermo-chemical cycle we use individually isolating the processes such as the structure variation, charge transfer and charge distribution, and their interactions etc. The calculation results show that (1) In the region of radius r approximate to 0.2 nm of the C-60 cage, the potential field is nearly spherical; (2) Except for Li and Na, the systems are the most stable with minimum energies at the center of C-60 cage. For Li and Na, the systems are the most stable with minimum energies at r approximate to 0.16 nm and r approximate to 0.13 nm, respectively. In view of the interactive region of chemical bonds, the interactions between X and the C60 cage do not belong to the classical chemical bonds; (3) The non-bonding interaction between the X and C-60 cage are not purely electro-static, in which the electro-static interactions only occupy similar to 90% at most on an average. The repulsion owing to the overlap of the electron cloud and the attraction owing to the dispersion can not be neglected. These two interactions determine the variations of size and trend of the system energies with r; (4) The polarization due to the position of X deviating from the center of C-60 cage plays an important role at the most stable positions of Li and Na.
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000074483000001
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/74635]
专题	中国科学院化学研究所
通讯作者	Xu, ZJ
作者单位	Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Xu, ZJ,Zhu, CB,Yan, JM. Energy relationship and the polarization of C-60 cage in the endohedral complexes (X@C-60)[J]. CHINESE JOURNAL OF CHEMISTRY,1998,16(3):196-208.
APA	Xu, ZJ,Zhu, CB,&Yan, JM.(1998).Energy relationship and the polarization of C-60 cage in the endohedral complexes (X@C-60).CHINESE JOURNAL OF CHEMISTRY,16(3),196-208.
MLA	Xu, ZJ,et al."Energy relationship and the polarization of C-60 cage in the endohedral complexes (X@C-60)".CHINESE JOURNAL OF CHEMISTRY 16.3(1998):196-208.