# High voltage assisted mechanical stabilization of single-molecule junctions

## TL;DR

This paper investigates how high voltage can mechanically stabilize single-molecule junctions during resonant charge transport, considering realistic energy-dependent couplings, and offers design guidelines for stable molecular electronic devices.

## Contribution

It demonstrates that increasing bias voltage can stabilize molecular bonds in resonant transport regimes, going beyond the wide-band approximation to include realistic molecule-leads couplings.

## Key findings

- Chemical bonds can be stabilized at higher bias voltages.
- Energy-dependent couplings significantly influence junction stability.
- Guidelines for designing mechanically stable molecular devices.

## Abstract

The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant charge transport can induce vibrational instability of molecular bonds, leading to bond rupture under a bias voltage. In this work, we go beyond the wide-band approximation in order to study the phenomenon of vibrational instability in single molecule junctions and show that the energy-dependence of realistic molecule-leads couplings affects the mechanical stability of the junction. We show that the chemical bonds can be stabilized in the resonant transport regime by increasing the bias voltage on the junction. This research provides guidelines for the design of mechanically stable molecular devices operating in the regime of resonant charge transport.