An ab initio approach to phonon spectrum of trans-polyacetylene

C. Q. Wu, R. T. Fu, Z. Q. Li, Yoshiyuki Kawazoe

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11 Citations (Scopus)


By an ab initio calculation based on the local density approximation of density-functional theory, the force constants up to the third nearest-neighbour carbon-hydrogen unit are determined to obtain the phonon spectrum of trans-polyacetylene for the first time. The calculated phonon frequencies at the Γ point coincide well with those of the observed infrared and Raman spectra of trans-polyacetylene. The motion of hydrogen atoms is shown to be important in determining the phonon spectrum of polyacetylene due to the contribution of the bending between the CH and CC bonds.

Original languageEnglish
JournalJournal of Physics Condensed Matter
Issue number24
Publication statusPublished - 1997 Jun 16

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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