Conformation changes of polysilanes during the polaron formation

P. Toman, S. Nešpůrek, J. W. Jang, Cheol Eui Lee

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Quantum mechanical studies of polaron formation in oligo[methyl(phenyl)silane] (OMPSi) was performed. The conformations of the neutral, positively and negatively charged OMPSi were optimized by means of B3LYP method. For the evaluation of the substituent effects, the conformation of the unsubstituted oligosilane chain was also calculated. The negative polaron conformation shows a significant stretching of the chain, whereas the positive polaron conformation is shrunk. This fact is associated with changes of electron density distribution. There is also a strong influence of the π-conjugated substituent on the conformation of the negative polaron. On the other hand, the influence of the substituents on the conformation of the positive polaron is small. The absorption spectra of the defect-free and polaron oligomers are discussed.

Original languageEnglish
Pages (from-to)327-330
Number of pages4
JournalCurrent Applied Physics
Volume2
Issue number4
DOIs
Publication statusPublished - 2002 Aug 1

Keywords

  • Absorption spectrum
  • Polaron
  • Polysilane
  • Quantum chemical calculation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces

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