We present a review of the quantum-chemical calculations we have devoted to the electronic structure of conjugated organic polymers that can be made highly conducting upon doping. We study in great detail trans-polyacetylene, a system possessing a degenerate ground state and where soliton excitations can appear, and polyparaphenylene which has a unique ground state. We describe the modifications in electronic and geometric structures that appear upon doping in both types of systems and discuss their role in the conductivity mechanisms.
|Original language||English (US)|
|Number of pages||12|
|Journal||Journal of Molecular Structure: THEOCHEM|
|State||Published - Jan 1 1984|
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry