Charge oscillations and structure for alkali-metal-doped polyacetylene.

Symmetry-breaking structural and charge oscillations are calculated for (C p H p ) - lattices (p=5 to 9) and used to predict Coulombic expansion coefficients, x-ray photoelectron spectra, and crystallographic features that can be compared with experimental results. Extension of these predictions to other dopant concentrations is provided by derived analytical expressions. The parameters for the infinite lattices are derived from oligomer-ion results obtained from modified neglect of differential overlap calculations