Solitons in Polyacetylene: A Monte Carlo Study

Abstract

We present results of Monte Carlo simulations of odd-site polyacetylene chains, described by the Su-Schrieffer-Heeger Hamiltonian with on-site and nearest-neighbor Coulomb interaction terms. Starting with initial uniform or dimerized configurations, a soliton always forms in the system, even in the presence of Coulomb interactions. We study in particular the spin polarization, and by comparison with ENDOR and other experiments we discuss possible microscopic parameters characterizing polyacetylene.