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Phys. Rev. B 45, 13671–13675 (1992)

Electronic structure of neutral and charged C60 clusters

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V. de Coulon
Institut Romand de Recherche Numérique en Physique des Matériaux, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

J. L. Martins
Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455

F. Reuse
Institut de Physique Expérimentale, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

Received 3 December 1991; published in the issue dated 15 June 1992

We present first-principles calculations for neutral and multiply charged C60 clusters within the local-spin-density approximation. We employ a Gaussian basis and pseudopotentials. The calculated equilibrium geometry, ionization potential, and electron affinity are in good agreement with experimental values. We analyze Jahn-Teller distortions for C60- and find that the distortion energy is ≳24 meV. We also present local-spin-density estimations for the strength of electron-electron repulsion, and for the energy scales associated with different spin and orbital configurations.

© 1992 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.45.13671
DOI:
10.1103/PhysRevB.45.13671
PACS:
36.40.+d
 
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