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Vibrational instabilities in charge transport through molecular nanojunctions: The role of anharmonic nuclear potentials

Martin Mäck*, Michael Thoss, and Samuel L. Rudge

  • *Contact author: martin.maeck@physik.uni-freiburg.de
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Phys. Rev. B 114, 225403 – Published 5 October, 2026

DOI: https://doi.org/10.1103/x5p3-bbjm

Abstract

The current-induced vibrational dynamics is a key factor determining the mechanical stability of molecular nanojunctions. Beyond conventional Joule heating, a different mechanism leading to vibrational instability, which is induced by nonconservative current-induced forces, has been reported at low bias voltage. Given reports that this mechanism can induce extremely large vibrational excitation in models in which the unperturbed vibrational potentials are harmonic, a natural question is whether it can also be a source of current-induced bond rupture and dissociation in anharmonic systems. Consequently, in this work, we extend previous investigations of two-level, two-mode molecular nanojunctions to various anharmonic unperturbed vibrational potentials. Using a mixed quantum-classical approach based on electronic friction and Langevin dynamics, we first explore the impact of nonconservative forces on dissociation dynamics in Morse-type potentials. Furthermore, using quartic vibrational potentials, we use steady-state vibrational excitation and electric current to explore the impact of anharmonicity on this mechanism of vibrational instability, investigating whether it survives beyond the purely harmonic limit in this system.

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Phys. Rev. B 114, 225403– Published 5 October, 2026
  • Received 19 February 2026
  • Revised 8 September 2026
  • Accepted 10 September 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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