Dresden 2014 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 101: Transport - Poster Session

TT 101.13: Poster

Donnerstag, 3. April 2014, 15:00–19:00, P2

Switching the Conductance of a Molecular Junction using a Proton Transfer Reaction — •Chriszandro Hofmeister¹, Pedro B. Coto¹, Óscar Rubio-Pons¹, Andrzej L. Sobolewski², and Michael Thoss¹ — ¹Institut für Theoretische Physik, Interdisziplinäres Zentrum für Molekulare Materialien (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany — ²Institute of Physics, Polish Academy of Sciences, PL-02668 Warsaw, Poland

The possibility of using single molecules as components in electronic circuits has motivated intensive experimental and theoretical research on the conductance characteristics of these systems. In this contribution, we present theoretical results suggesting that a molecular junction can work as a nano switch [1] using a mechanism that based on a ground state proton transfer reaction [2]. Employing density functional theory and the Landauer transport theory we show that the keto and enol forms of our selected molecule have different conductance characteristics which can be explained in terms of the different conjugation patterns exhibited by both tautomers. We also provide a proof of principle showing that both forms can be reversibly interconverted using an external electrostatic field. The dynamics of the process is investigated using a quantum master equation approach.
B. Feringa, W. Browne, Molecular Switches, Wiley-VCH Verlag
C. Benesch et al., J. Phys. Chem. C 113, 10315