Coherent Electron Transfer in Polyacetylene

TL;DR

This paper investigates electron transfer mechanisms in polyacetylene, identifying conditions for hopping, tunnelling, and near-ballistic transfer, and linking complex dynamics to simplified models for better understanding.

Contribution

It introduces a mixed classical-quantum dynamics approach to distinguish transfer regimes and criteria for minimizing decoherence in polyacetylene molecular junctions.

Findings

Identified hopping and tunnelling regimes in electron transfer.

Established criteria for near-ballistic transfer.

Connected complex electron-ion dynamics to simplified three-state models.

Abstract

We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling. We discuss the criteria for achieving each one and for minimizing inelastic scattering and decoherence arising from the coupling to the ions, and we connect our main results to quantities derived from electron dynamics involving simpler, three-state model systems. We identify the requirements to have near-ballistic transfer.