ELECTRONIC-STRUCTURE OF NEUTRAL AND CHARGED C-60 CLUSTERS

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 greater than or similar to 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.