The Kink Distortion in Quasi-One-Dimensional Conjugated Polymer with a Side Radical

Abstract

Based on a theoretical model for quasi-one-dimensional polymer, the kink distortion in a π -conjugated carbon chain with a single side radical, which contains an unpaired electron, is investigated. When the hopping integral between the main chain and the side radical is larger than a critical value, there exists a transition from the Peierls dimerization to a solitonlike structure along the main chain. In addition, it is found that the up spin density at the dangling site has been transferred to the main chain, while the down spin density of the main chain is transferred to the side radical due to the hopping mediated interaction between the main chain and side radical.