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Electronic Structure of Doped Buckminsterfullerene

Published online by Cambridge University Press:  25 February 2011

Arne RosÉn  and
Daniel Östling
Arne RosÉn
Affiliation:
Department of Physics, Chalmers University of Technology and University of GÖteborg, S-412 96 GÖTEBORG, Sweden
Daniel Östling
Affiliation:
Department of Physics, Chalmers University of Technology and University of GÖteborg, S-412 96 GÖTEBORG, Sweden
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Abstract

Molecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of the C60 molecule - “Buckminsterfullerene” doped with K, B and N. Calculations for the KC60 molecule, with the K atom located at the centre of the cage as well as at different positions inside or outside the cage, show how the valence 4s electron is transferred to the LUMO state of the bare C60 molecule. Doping with a B or N atom located at the centre of the cage creates a molecule with a partly occupied level of 2p character in the HOMO and LUMO gap, similar to donor and acceptor levels in the band gap of traditionally doped semiconductors. Doping by substitution of one or two of the carbon atoms in the cage with X = B or N, as modelled with the C59 X1 or C58X2 clusters, gives a different structure with a splitting of the HOMO and LUMO levels in the pure C60 molecule and with the creation of acceptor and donor levels with the substitution of B and N, respectively.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992 , 141
Copyright
Copyright © Materials Research Society 1992

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