Self-consistent-field calculations have been applied to the study of defect geometries in finite-chain models of polyacetylene. The extent of the disruption of the normal bond-length pattern is less than previously expected and varies with the charge state. It is shown that the charged (neutral) defects induce a spatially damped, charge- (spin-) density wave of extent greater than that of the lattice kink itself.
ASJC Scopus subject areas
- Condensed Matter Physics