Ab initio SCF calculations have been performed to determine the equilibrium geometry of the doubly charged firllerene, Cg . A significant Jahn-Teller distortion is found to be operative. The adiabatic double-ionization energy for the process C&I,) +Cg (DM) is calculated to be IE,,= 18.9 eV, this nu
Electronic and geometric structures of fullerenes
โ Scribed by Susumu Saito; Shin-ichi Sawada; Noriaki Hamada; Atsuchi Oshiyama
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 424 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0921-5107
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