Citation
Mh. Lin et al., THEORETICAL-STUDY OF METALLOFULLERENES M-AT-C-32, Journal of molecular structure. Theochem, 422, 1998, pp. 57-67
Citations number
29
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
01661280
Volume
422
Year of publication
1998
Pages
57 - 67
Database
ISI
SICI code
0166-1280(1998)422:<57:TOMM>2.0.ZU;2-E
Abstract
14 systems of metal atoms, embedded inside the C-32 cage, have been ca
lculated and analyzed using the ab initio quantum chemistry Gamess pro
gram. We study their electronic structure, compare their stability. Th
e metal atom with even electrons interjected inside the C-32 cage is m
ore stable than the metal atom with odd electrons. Ti@C-32 system is t
he most stable in the 14 metallofullerenes. (C) 1998 Elsevier Science
B.V.