A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers [2,5-(4-hydroxypyridine)] and {2,5-[4(1H)-pyridone]} are considered. Employing a combination of first-principles electronic structure calculations and Landauer transport theory, we show that both tautomers exhibit very different conductance properties and realize the "on" and "off" states of a molecular switch. Moreover, we provide a proof of principle that both forms can be reversibly converted into each other using an external electrostatic field.
@article{arxiv.1401.7808,
title = {Switching the Conductance of a Molecular Junction using a Proton Transfer Reaction},
author = {C. Hofmeister and R. Härtle and O. Rubio-Pons and P. B. Coto and A. L. Sobolewski and M. Thoss},
journal= {arXiv preprint arXiv:1401.7808},
year = {2014}
}