Phys. Rev. B 44, 10991 (1991)

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Electronic structure of C60 within the tight-binding approximation

Efstratios Manousakis
Department of Physics and Center for Materials Research and Technology, Florida State University, Tallahassee, Florida 32306
(Received 25 July 1991)

We study the electronic states of the molecule C60, with truncated icosahedral structure, using a simple tight-binding approximation. We compare our results for the energy levels with those obtained from a band-structure calculation within the local-density approximation (LDA). We find that using a value for the carbon-to-carbon electron-hopping matrix element t pi =2.50 eV, many of the features of the LDA calculation of the pi electrons can be reproduced. We also study the effects of bond dimerization on the molecule's electronic spectrum and on the degeneracy of states near the molecular Fermi level.

©1991 The American Physical Society.

PACS: 31.10.+z 71.20.-b




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