Abstract
By an ab initio calculation based on the local-density approximation of density-functional theory, the possible geometries of cis-polyacetylene are determined. While the stable cis-transoid structure is confirmed, the ``metastable'' trans-cisoid phase is not found in our first-principles calculation. Further calculations indicate that the electronic band gap in cis-polyacetylene is contributed almost equally by the Peierls dimerization and the nonequivalence of its two kinds of bonds. This fact is shown to account for the nonexistence of the trans-cisoid phase in cis-polyacetylene.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
