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AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene”

✍ Scribed by Hans Peter Lüthi; Jan Almlöf

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
364 KB
Volume
135
Category
Article
ISSN
0009-2614

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✦ Synopsis

Large scale Hartree-Fock calculations were performed to estimate the thermodynamic stability of the recently proposed spheroidal C,, molecule ("Buckminsterfullerene") relative to a sixty-atom single sheet of graphite. The molecular geometry as well as the ionization potential and electron affinity of the postulated compound were computed. The cohesive energy of the spheroidal C& molecule is computed to be higher than that of a sixty-atom single-layer graphite-like sheet.

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