Bianthrone at a Metal Surface: Conductance Switching with a Bistable Molecule Made Feasible by Image Charge Effects
Paper i proceeding, 2015

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.

conformational switch

hybrid DFT calculation

single-molecule junction


image charge effect


V. Geskin

Universite de Mons

Samuel Lara Avila

Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik

Andrey Danilov

Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik

Sergey Kubatkin

Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik

S. Bouzakraoui

Universite de Mons

J. Cornil

Universite de Mons

T. Bjomholm

Köpenhamns universitet

AIP Conference Proceedings

0094-243X (ISSN) 1551-7616 (eISSN)

Vol. 1642 469-472 4906722
978-073541282-8 (ISBN)

International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
Kos, Greece,


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