Non-equilibrium Born-Oppenheimer potential energy surfaces for molecular wires

TL;DR

This paper introduces a method to compute non-equilibrium, current-dependent potential energy surfaces for molecular wires, revealing how electric current influences structural properties and optical states.

Contribution

The authors develop a novel approach for calculating non-equilibrium potential energy surfaces in molecular wires, incorporating current effects and electron-phonon interactions.

Findings

Dimerization of polyacetylene is amplified by electric current.

The boundary between transparent and opaque states shifts with current.

Current flow affects the optical properties of the molecular wire.

Abstract

We present a method for computing non-equilibrium, current-dependent Born-Oppenheimer potential energy surfaces for molecular wires. Calculations are performed for polyacetylene wire described by tight-binding model with electron-phonon interactions. We find that dimerization of the polyacetylene wire is amplified by electric current flow. We show that the boundary between transparent and opaque black states of the wire is blue-shifted by current.