Bianthrone is a sterically hindered compound that exists in the form of two non-planar isomers. Our experimental study of single-molecule junctions with bianthrone reveals persistent switching of electric conductance at low temperatures, which can be reasonably associated to molecular isomerization events. Temperature dependence of the switching rate allows for an estimate of the activation energy of the process, on the order of 35–90 meV. Quantum-chemical calculations of the potential surface of neutral bianthrone and its anion, including identification of transition states, yields the isolated molecule isomerization barriers too high vs. the previous estimate, though in perfect agreement with previous experimental studies in solution. Nevertheless, we show that the attraction of the anion in the vicinity of the metal surface by its image charge can significantly alter the energetic landscape, in particular, by reducing the barrier to the values compatible with the observed switching behavior.
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22 January 2015
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010)
3–8 October 2010
Kos, Greece
Research Article|
January 22 2015
Bianthrone at a metal surface: Conductance switching with a bistable molecule made feasible by image charge effects
Victor Geskin;
Victor Geskin
Université de Mons, Service de Chimie des Matériaux Nouveaux, Place du Parc 20, B-7000 Mons,
Belgium
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Samuel Lara-Avila;
Samuel Lara-Avila
Department of Microtechnology and Nanoscience, Chalmers University of Technology, Kemivägen 9, S-41296 Göteborg,
Sweden
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Andrey Danilov;
Andrey Danilov
Department of Microtechnology and Nanoscience, Chalmers University of Technology, Kemivägen 9, S-41296 Göteborg,
Sweden
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Sergey Kubatkin;
Sergey Kubatkin
Department of Microtechnology and Nanoscience, Chalmers University of Technology, Kemivägen 9, S-41296 Göteborg,
Sweden
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Saïd Bouzakraoui;
Saïd Bouzakraoui
Université de Mons, Service de Chimie des Matériaux Nouveaux, Place du Parc 20, B-7000 Mons,
Belgium
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Jérôme Cornil;
Jérôme Cornil
Université de Mons, Service de Chimie des Matériaux Nouveaux, Place du Parc 20, B-7000 Mons,
Belgium
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Thomas Bjo/rnholm
Thomas Bjo/rnholm
Nano-Science Center & Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen,
Denmark
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AIP Conf. Proc. 1642, 469–472 (2015)
Citation
Victor Geskin, Samuel Lara-Avila, Andrey Danilov, Sergey Kubatkin, Saïd Bouzakraoui, Jérôme Cornil, Thomas Bjo/rnholm; Bianthrone at a metal surface: Conductance switching with a bistable molecule made feasible by image charge effects. AIP Conf. Proc. 22 January 2015; 1642 (1): 469–472. https://doi.org/10.1063/1.4906722
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