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arXiv · 1401.7808

Switching the Conductance of a Molecular Junction using a Proton Transfer Reaction

C. Hofmeister·R. Härtle·O. Rubio-Pons·P. B. Coto·A. L. Sobolewski·M. Thoss
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Abstract

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.

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C. Hofmeister, R. Härtle, O. Rubio-Pons, P. B. Coto, A. L. Sobolewski, M. Thoss. 2014-01-30. Switching the Conductance of a Molecular Junction using a Proton Transfer Reaction. https://doi.org/10.1007/s00894-014-2163-2

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