Electronic and lattice structures in potassium doped stage-1 polyacetylene

Summary form only given. Interchain transfers (ICT) via dopants and interchain Coulomb (ICC) and dopants Coulomb (DC) potentials in a Thomas Fermi approximation are calculated in a K doped stage-1 (CH)/sub x/.. Owing to the large sizes of the valence orbitals of K, dopants give a dense net of ICT´s . We made Hatree Fock calculations to see their effects on the electronic and lattice structures of stage-1 (CH)/sub x/ using a resonable intrachain Hamiltonian. The ICT´s little affect intrachain states but much change the orbital energy spectrum though only a little affect it near the Fermi level. The DC converts the BOW charged soliton lattice into a CDW bipolaron lattice. The ICC enlarges the gap and makes the phases of the bipolaron lattices ordered. The calculation with these three interactions resulted in highly K doped (CH)/sub x/ with a gap and lattice distortions similar to those of charged soliton lattices. Electron correlation may be important to get a metallic (CH)/ssub x/. Effects of incommensurability will also be disscussed.