Three-dimensional structure and intrinsic defects intrans-polyacetylene

Abstract

We report first-principles local-density-functional pseudopotential calculations of static and dynamic electronic structure properties of crystalline 3D trans-(CH${)}_{\mathrm{x}}$. We find a broken-symmetry ground state of P$2_1$/a symmetry with in-phase dimerizations. Using a Green’s-function technique, we show that the 3D character of the electronic band-edge states strongly suppresses self-trapping, destabilizing polarons, and possibly bipolarons as well in perfectly ordered 3D trans-(CH${)}_{\mathrm{x}}$. .AE