English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The interaction between electronic and nuclear degrees of freedom insingle-molecule junctions is an essential mechanism, which may result in thecurrent-induced rupture of chemical bonds. As such, it is fundamental for thestability of molecular junctions and for the applicability of molecularelectronic devices. In this publication, we study current-induced bond rupturein molecular junctions using a numerically exact scheme, which is based on thehierarchical quantum master equation (HQME) method in combination with adiscrete variable representation for the nuclear degrees of freedom. Employinggeneric models for molecular junctions with dissociative nuclear potentials, weidentify distinct mechanisms leading to dissociation, namely the electronicpopulation of anti-bonding electronic states and the current-induced heating ofvibrational modes. Our results reveal that the latter plays a negligible rolewhenever the electronic population of anti-bonding states is energeticallypossible. Consequently, the significance of current-induced heating as a sourcefor dissociation in molecular junctions involving an active anti-bonding stateis restricted to the non-resonant transport regime, which reframes thepredominant paradigm in the field of molecular electronics.

Current-induced dissociation in molecular junctions beyond the paradigm of vibrational heating: The role of anti-bonding electronic states