First-principles determination of possible geometries in cis-polyacetylene

C. Q. Wu, Y. Kawazoe

Research output: Contribution to journalConference articlepeer-review


Based on the local-density approximation of density-functional theory, we perform an ab initio calculation to determine possible geometries of cis-polyacetylene. While the topological stable cis-transoid structure is confirmed, the so-called 'metastable' trans-cisoid phase is not found in this first-principles calculation. It is shown that it is the large band gap due to the two kinds of nonequivalent bonds that causes the nonexistence of the trans-cisoid structure.

Original languageEnglish
Pages (from-to)507-508
Number of pages2
JournalSynthetic Metals
Issue number1
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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