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Change of C–C Bond Length in Layers of Graphite Upon Charge Transfer

Published online by Cambridge University Press:  15 February 2011

Miklos Kertesz
Affiliation:
Central Research Institute for Chemistry, Hungarian Academy of Sciences, Budapest, Hungary
Ferenc Vonderviszt
Affiliation:
Central Research Institute for Chemistry, Hungarian Academy of Sciences, Budapest, Hungary
Roald Hoffman
Affiliation:
Department of Chemistry and Materials Science Center, Cornell University, Ithaca, New York 14853, USA
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Abstract

Tight binding crystal orbital calculations on infinite layers of graphite have been performed for charge transfer (q) values ranging from −0.15 to +0.15 e/carbon atom. The rC-C carbon-carbon bond lengths have been optimized at several q values. The change of the calculated rC-C values as a function of q fits very well with the experimentally observed variations of the C-C bond lengths of both acceptor and donor compounds of intercalated graphite. The asymmetry of the variation of rC-c with respect to the sign of the charge transfer is related to the slightly antibonding nature (at the level of second neighbor interactions) of the π-electrons around the Fermi level of pristine graphite, similar to those in polyacetylene.

Type
Research Article
Copyright
Copyright © Materials Research Society 1983

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References

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