AB initio studies on the thermodynamic s
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Hans Peter LΓΌthi; Jan AlmlΓΆf
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Article
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1987
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Elsevier Science
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English
β 364 KB
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 o