Theoretical investigation of the p-doping of leucoemeraldine base: Formation of positive polarons

J. Libert, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

We have theoretically investigated the formation of positive polarons on leucoemeraldine base with an Hartree-Fock semiempirical AM1 approach. Our attention focussed on the geometrical and charge distribution aspects. We show that a positive polaron is centered on, and mainly affects only one phenyl ring of the polymer chain, modifying both lengths and torsion angles. Our results provide a refined description of the unit cell representation of emeraldine salt.

Original languageEnglish (US)
Pages (from-to)4314-4319
Number of pages6
JournalSynthetic Metals
Volume57
Issue number2-3
DOIs
StatePublished - Apr 19 1993
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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