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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry