A THEORETICAL-STUDY OF THE C-2 FRAGMENTATION ENERGY OF C-60 AND C-70

Authors
ECKHOFF WC SCUSERIA GE
Citation
Wc. Eckhoff et Ge. Scuseria, A THEORETICAL-STUDY OF THE C-2 FRAGMENTATION ENERGY OF C-60 AND C-70, Chemical physics letters, 216(3-6), 1993, pp. 399-404
Citations number
39
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
216
Issue
3-6
Year of publication
1993
Pages
399 - 404
Database
ISI
SICI code
0009-2614(1993)216:3-6<399:ATOTCF>2.0.ZU;2-W
Abstract
The energetics of the loss of C-2 units from C-60 and C-70 has been ex tensively studied experimentally, but no consensus has yet been reache d as to the energy of C-2 dissociation from these fullerenes. We have used the Hartree-Fock self-consistent field theory and a hybrid of Har tree-Fock and density functional theory to calculate the C-2 dissociat ion energy for C-60 and C-70 Our best theoretical predictions are 11.8 and 11.5 eV, respectively.