Theoretical study of metallofullerenes M@C-32

dc.contributor.author	Lin, MH
dc.contributor.author	林梦海
dc.contributor.author	Chiu, YN
dc.contributor.author	Lai, ST
dc.contributor.author	Xiao, JM
dc.contributor.author	Fu, MZ
dc.date.accessioned	2012-08-03T01:08:38Z
dc.date.available	2012-08-03T01:08:38Z
dc.date.issued	2003-12-08
dc.identifier.citation	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM，1998,422:57-67	zh_CN
dc.identifier.issn	0166-1280
dc.identifier.uri	http://dx.doi.org/10.1016/S0166-1280(97)00088-2
dc.identifier.uri	https://dspace.xmu.edu.cn/handle/2288/13400
dc.description.abstract	14 systems of metal atoms, embedded inside the C-32 cage, have been calculated and analyzed using the ab initio quantum chemistry Gamess program. We study their electronic structure, compare their stability. The metal atom with even electrons interjected inside the C-32 cage is more stable than the metal atom with odd electrons. Ti@C-32 system is the most stable in the 14 metallofullerenes. (C) 1998 Elsevier Science B.V.	zh_CN
dc.language.iso	en	zh_CN
dc.publisher	ELSEVIER SCIENCE BV	zh_CN
dc.subject	metallofullerenes	zh_CN
dc.subject	special metals inside C-32	zh_CN
dc.subject	ab initio calculation	zh_CN
dc.title	Theoretical study of metallofullerenes M@C-32	zh_CN
dc.type	Article	zh_CN