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 Modeljournal_title
Journal of molecular modelingauthors
Hofmeister C,Härtle R,Rubio-Pons O,Coto PB,Sobolewski AL,Thoss Mdoi
10.1007/s00894-014-2163-2subject
Has Abstractpub_date
2014-04-01 00:00:00pages
2163issue
4eissn
1610-2940issn
0948-5023journal_volume
20pub_type
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