SIMPLE APPROACHES TO FULLERENES AND BUCKONIONS ELECTRONIC STRUCTURE: GUTZWILLER AND SHELL-MODEL CALCULATIONS

R.J. Tarento, P. Joyes and J. van de Walle
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R.J. Tarento: Laboratoire de Physique des Solides, Université Paris-Sud, 91405 Orsay, France
P. Joyes: Laboratoire de Physique des Solides, Université Paris-Sud, 91405 Orsay, France
J. van de Walle: Laboratoire de Physique des Solides, Université Paris-Sud, 91405 Orsay, France

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 849-851

Abstract: The electronic structure of fullerenes and buckonions have been investigated using quantum-mechanical methods: the Gutzwiller and shell-model techniques. In the first part, fullerenes have been modeled with the Hubbard Hamiltonian and the electronic correlation has been examined within the Gutzwiller framework. It has been derived various characteristic energies of fullerenes (C60andC240) in the free state (first and second ionization energies, electron affinity, and singlet and triplet energies). The second part deals with buckonions. Fullerenes and buckonions have been modeled with the spherical shell-model approach. The calculation has led to the electronic structure of fullerenes and of buckonions. So if we compare the energy levels of the buckonions with those of the fullerenes which build the buckonions, only the buckonions energy levels coming from the outer shell are changed by the coupling between shells.

Date: 1996
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DOI: 10.1142/S0218625X96001522

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