Electronic Structure of Doped Buckminsterfullerene

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 C59X1 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.

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Acknowledgement

The authors acknowledge constructive discussion with members in the Molecular Physics Group. Financial support from STU, The National Swedish Board for Technical Development, through the research program in MICRONICS (contract 87-03403P) and STUF, Engineering Research Council of STU (contract 86-03067P), and from NFR, The Swedish Natural Science Research Council (contract F-FU 2560-128) is acknowledged.

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Correspondence to Arne Rosén or Daniel Östling.

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Rosén, A., Östling, D. Electronic Structure of Doped Buckminsterfullerene. MRS Online Proceedings Library 270, 141–148 (1992). https://doi.org/10.1557/PROC-270-141

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