Band Theory of Metallic Polyacetylene
- 10 March 1980
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 44 (10) , 676-679
- https://doi.org/10.1103/physrevlett.44.676
Abstract
Ab initio extended muffin-tin orbital calculations are presented for trans-polyacetylene heavily doped with As, As, Sb, or P. For the hexafluoride dopants, As and Su, hybridization of metal states with polymer states produces a partly filled metallic band. This provides a band model of metallic conductivity within and between chains consistent with anisotropic electric conductivity. This model should also apply to other doped conjugated polymers.
Keywords
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