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.

journal_name

J Mol Model

authors

Hofmeister C,Härtle R,Rubio-Pons O,Coto PB,Sobolewski AL,Thoss M

doi

10.1007/s00894-014-2163-2

subject

Has Abstract

pub_date

2014-04-01 00:00:00

pages

2163

issue

4

eissn

1610-2940

issn

0948-5023

journal_volume

20

pub_type

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