THE MOTION OF IONS IN POTASSIUM-DOPED POLYACETYLENE

When the computer-simulated potassium-doped polyaceteylene lattice is relaxed free of restrictions, the chains of the host polymer deviate from strict planarity. On introducing a K+ vacancy in two lattices containing different amounts of dopant, defective lattice calculations show that the structure with the lower doping level is favoured, but that samples probably also contain regions with the higher doping level. The mobility of the K+ ions is expected to be very high when vacancies are present in the dopant sublattice. © 1991, Taylor & Francis Group, LLC. All rights reserved.