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A theoretical study of the C2 fragmentation energy of C60 and C70

✍ Scribed by Wade C. Eckhoff; Gustavo E. Scuseria

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 519 KB
Volume: 216
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)90116-i

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✦ Synopsis

The energetics of the loss of C2 units from Cw and C,a has been extensively studied experimentally, but no consensus has yet been reached as to the energy of C2 dissociation from these fullerenes. We have used the Hat-tree-Fock self-consistent field theory and a hybrid of Hartree-Fock and density functional theory to calculate the C2 dissociation energy for Cso and Cro. Our best theoretical predictions are 11.8 and 11.5 eV, respectively.

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