Polaron pair versus bipolaron on oligothiophene chains: A theoretical study of the singlet and triplet states

Victor M. Geskin, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

74 Scopus citations

Abstract

Double positive charges on an isolated conjugated chain: do they remain together forming a single bipolaron (2 +) entity (shown in picture) stabilized by strong geometry distortion even in the absence of a counterion or do they repel, yielding two separate polarons (+)? The balance is subtle. Our correlated ab initio and semiempirical calculations show that in oligothiophenes a polaron pair is preferred, for chains containing seven or eight rings and longer.

Original languageEnglish (US)
Pages (from-to)498-505
Number of pages8
JournalChemPhysChem
Volume4
Issue number5
DOIs
StatePublished - Apr 14 2003

Keywords

  • Ab initio calculations
  • Conjugation
  • Oligothiophene
  • Polaron
  • Radical ions
  • Semiempirical calculations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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