Trapping and hopping of bipolarons in DNA: Su-Schrieffer-Heeger model calculations

TL;DR

This study uses the Su-Schrieffer-Heeger model to explore bipolaron stability and movement in DNA, revealing conditions for bipolaron formation and long-distance hopping under electric fields.

Contribution

It introduces a model incorporating solvent effects and electric fields to analyze bipolaron behavior in DNA, highlighting their stability and hopping mechanisms.

Findings

Bipolarons may be more stable than two polarons in DNA with dications.

High electric fields enable bipolaron hopping over long distances.

Nonadiabatic effects cause partial configuration loss during hopping.

Abstract

With the Su-Schrieffer-Heeger model involving the effects of solvent polarization and external electric field, we show that bipolaron maybe more stable than two polarons when a dication induced into a DNA stack. Under the high electric field, the dication can move quite a long distance through the DNA by a series of hopping process, partially losing its configuration instantaneously due to the nonadiabatic effects.