Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)

K. Honda, Y. Furukawa

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The absorption spectra of a poly(p-phenylene) film doped with FeCl 3 in the range from visible to infrared have been measured. The observation of two intra-gap electronic absorptions indicates the formation of positive polarons upon FeCl3 doping. The observed doping-induced infrared spectrum is in good agreement with that calculated by the density functional theory method at the BLYP/6-31G* level for the radical cation of p-sexiphenyl. Although the infrared bands predicted by the effective conjugation coordinate theory have strong intensities, the infrared bands not predicted by this theory have considerable intensities.

Original languageEnglish
Pages (from-to)335-336
Number of pages2
JournalSynthetic Metals
Volume135-136
DOIs
Publication statusPublished - 2003 Apr 4

Keywords

  • Density functional calculations
  • Infrared and Raman spectroscopy
  • Other conjugated and/or conducting polymers
  • UV-Vis-NIR spectroscopy

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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