Theoretical study of charge transfer and bond alternation in doped polyacetylene

Jean-Luc Bredas, R. R. Chance*, R. Silbey

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

Abstract

Restricted Hartree-Fock calculations on lithium-doped polyacetylene chains are presented. We find that the bond alternation present in the undoped chain is dramatically reduced as the charge transfer from the lithium atoms increases. At ∼0.1 e transferred per CH unit, we predict equal bond lengths, a result which is consistent with the predictions of the soliton model at high dopant concentrations.

Original languageEnglish (US)
Pages (from-to)756-758
Number of pages3
JournalJournal of Physical Chemistry
Volume85
Issue number7
DOIs
StatePublished - Jan 1 1981

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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