Vibrational analysis of a trans-polyacetylene chain

J. Miao, C. Q. Wu, X. Sun, R. T. Fu, Z. Q. Li, Y. Kawazoe

Research output: Contribution to journalConference articlepeer-review

6 Citations (Scopus)

Abstract

By an ab initio calculation based on the local density approximation of density-functional theory, the force constants up to the fifth nearest-neighbor carbon-hydrogen unit are determined to obtain the in-plane and out-of-plane phonon spectrum of trans-polyacetylene. The calculated phonon frequencies at the Γ point coincide well with that of the observed infrared and Raman spectra of trans-polyacetylene. It is shown that the coupling between vibrations along different directions in the plane is crucial to obtain correctly the dispersion curves of acoustic phonons.

Original languageEnglish
Pages (from-to)314-315
Number of pages2
JournalSynthetic Metals
Volume101
Issue number1
DOIs
Publication statusPublished - 1999 May
EventProceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) - Montpellier
Duration: 1998 Jul 121998 Jul 18

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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