Switching the conductance of a molecular junction using a proton transfer reaction

Hofmeister C, Härtle R, Rubio-Pons O, Brana Coto P, Sobolewski AL, Thoss M (2014)

Publication Type: Journal article

Publication year: 2014

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Publisher: Springer Verlag (Germany)

Book Volume: 20

Pages Range: 2163

DOI: 10.1007/s00894-014-2163-2

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. © Springer-Verlag 2014.

Authors with CRIS profile

Chriszandro Hofmeister Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien Rainer Härtle Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien Pedro Brana Coto Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien Michael Thoss Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

Involved external institutions

Polska Akademia Nauk (PAN) / Polish Academy of Sciences PL Poland (PL)

How to cite

APA:

Hofmeister, C., Härtle, R., Rubio-Pons, O., Brana Coto, P., Sobolewski, A.L., & Thoss, M. (2014). Switching the conductance of a molecular junction using a proton transfer reaction. Journal of Molecular Modeling, 20, 2163. https://doi.org/10.1007/s00894-014-2163-2

MLA:

Hofmeister, Chriszandro, et al. "Switching the conductance of a molecular junction using a proton transfer reaction." Journal of Molecular Modeling 20 (2014): 2163.

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