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 fu
Ab initio study on fragmentation of C60 into C58 and C2
β Scribed by Jae-Yel Yi; Ja-Yong Koo; Sekyung Lee; Jeong Sook Ha; El-Hang Lee
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 415 KB
- Volume
- 97
- Category
- Article
- ISSN
- 0038-1098
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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