Chain length effects on nonlinear excitation transitions in trans-polyacetylene

Abstract

We investigate the nonlinear excitation transitions in a transpolyacetylene chain. The Su-Schrieffer-Heeger model was used. The chain length was successively changed so that this modification effects could be explored. The system is composed of a polyacetylene chain initially with a charged polaron. An electron ionization is then simulated and the formation of a couple of solitons took place. It was observed that the chain length influences the spectra, raising concerns about the proper chain length to simulate very long chains. Different boundary conditions were also investigated, and as a result we found that steady chain edges are more appropriate to model long chains, when transitions take place. © 2008 Wiley Periodicals, Inc.