Transport signature of pseudo-Jahn-Teller dynamics in a single-molecule transistor

TL;DR

This paper investigates how pseudo-Jahn-Teller dynamics in a single-molecule transistor influence electronic transport, revealing conductance signatures of quantum entanglement between mechanical and electronic states.

Contribution

It demonstrates that pseudo-Jahn-Teller effects cause distinctive conductance peaks, linking molecular dynamics with measurable electronic transport properties.

Findings

Pseudo-Jahn-Teller dynamics produce specific conductance peaks.

Conductance features depend on molecular electro-mechanical properties.

Effect is sensitive to electron delocalization within the molecule.

Abstract

We calculate the electronic transport through a molecular dimer, in which an excess electron is delocalized over equivalent monomers, which can be locally distorted. In this system the Born-Oppenheimer approximation breaks down resulting in quantum entanglement of the mechanical and electronic motion. We show that pseudo Jahn-Teller (pJT) dynamics of the molecule gives rise to conductance peaks that indicate this violation. Their magnitude, sign and position sharply depend on the electro-mechanical properties of the molecule, which can be varied in recently developed three-terminal junctions with mechanical control. The predicted effect depends crucially on the degree of intramolecular delocalization of the excess electron, a parameter which is also of fundamental importance in physical chemistry.