Calculation of localized vibrational modes around a soliton in trans-polyacetylene using the molecular orbital method

Yuhei Mori, Susumi Kurihara

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Vibrational frequencies of polyacetylene with a charged soliton are calculated for finite chain lengths using the molecular orbital method. A translational mode, an amplitude oscillation mode, a third localized mode and a staggered mode are obtained as localized modes. It is found that the frequency of the translational mode is inversely proportional to the square of the chain length, and approaches zero when the length becomes infinite. This can be explained if the soliton is regarded as a quantum particle in a box. A type of electron-hole symmetry holds, even with the Coulomb effect, between occupied orbitals of the cation and unoccupied orbitals of the anion and between unoccupied orbitals of the former and occupied orbitals of the latter.

Original languageEnglish
Pages (from-to)219-229
Number of pages11
JournalSynthetic Metals
Volume22
Issue number3
DOIs
Publication statusPublished - 1988
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Polymers and Plastics

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