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

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

Additional Organisation(s)

Involved external institutions

Polska Akademia Nauk (PAN) / Polish Academy of Sciences 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://dx.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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