title: Switching the conductance of a molecular junction using a proton transfer reaction.
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.
authors.affiliation: Institute of Theoretical Physics and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstraße 7/B2, 91058, Erlangen, Germany.
authors.forename: Chriszandro
authors.initials: C
authors.lastname: Hofmeister
authors.forename: Rainer
authors.initials: R
authors.lastname: Härtle
authors.forename: Oscar
authors.initials: O
authors.lastname: Rubio-Pons
authors.forename: Pedro B
authors.initials: PB
authors.lastname: Coto
authors.forename: Andrzej L
authors.initials: AL
authors.lastname: Sobolewski
authors.forename: Michael
authors.initials: M
authors.lastname: Thoss
mesh_terms: D004583:Electrons; D008962:Models, Theoretical; D011522:Protons
chemical_list: D011522:Protons