Self-consistent electronic structures of polyacetylene
- 15 June 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 33 (12) , 8475-8489
- https://doi.org/10.1103/physrevb.33.8475
Abstract
The recently developed first-principles linear-muffin-tin-orbital method for calculating the electronic structure of helical polymers is applied to polyacetylene. Total energies, charge densities, and energy bands are calculated for five different geometries of trans- and cis-polyacetylene. The dimerization of trans-polyacetylene is furthermore investigated and the configuration coordinate is determined. It is analyzed whether the results can be explained with simple model Hamiltonians of the Su-Schrieffer-Heeger type.
Keywords
This publication has 42 references indexed in Scilit:
- Physical Properties of PolyacetylenePhysica Status Solidi (b), 1985
- Helical versus planarcis-polyacetylenePhysical Review B, 1983
- The CNDO/S3 crystal orbital model: Definition and application to polyacetyleneThe Journal of Chemical Physics, 1982
- EHCO studies on Cis polyacetyleneSolid State Communications, 1980
- Electronic energy-band structure of t r a n s-polyacetylene: EHCO and MNDO studiesJournal of Applied Physics, 1979
- Solitons in PolyacetylenePhysical Review Letters, 1979
- Conjugated one and two dimensional polymersProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1979
- Electronic properties of pure and doped polyacetylenesJournal of Physics C: Solid State Physics, 1979
- The electronic structures of
- Electrical Conductivity in Doped PolyacetylenePhysical Review Letters, 1977