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

¹  Institut für Theoretische Physik A, RWTH Aachen - 52056 Aachen, Germany, EU
²  Institut für Festkörper-Forschung - Theorie 3, Forschungszentrum Jülich - 52425 Jülich, Germany, EU
³  JARA - Fundamentals of Future Information Technology

Received: 14 February 2008
Accepted: 17 July 2008

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.