Conformation changes of polysilanes during the polaron formation

P. Toman, S. Nešpůrek, J. W. Jang, C. E. Lee

Research output: Contribution to journalArticlepeer-review

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

Bibliographical note

Funding Information:
This work was supported by the Project No. 203/99/P009 of the Grant Agency of the Czech Republic and Project No. A1050901 of the Grant Agency of the AS CR. The calculations were performed on the computers at MetaCenter (Research Plan MSM 000000001), Joint Supercomputing Center at the Czech Technical University (Research Plan MSM 216200031), and Czech Hydrometeorological Institute, Prague (grant no. LB98202, project INFRA2).

Keywords

  • Absorption spectrum
  • Polaron
  • Polysilane
  • Quantum chemical calculation

ASJC Scopus subject areas

  • General Materials Science
  • General Physics and Astronomy

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