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Bianthrone at a Metal Surface: Conductance Switching with a Bistable Molecule Made Feasible by Image Charge Effects

V. Geskin ; Samuel Lara-Avila (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik) ; Andrey Danilov (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik) ; Sergey Kubatkin (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik) ; S. Bouzakraoui ; J. Cornil ; T. Bjomholm
AIP Conference Proceedings: International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Kos, GREECE, OCT 03-08, 2010 (0094-243X). Vol. 1642 (2015), p. 469-472.
[Konferensbidrag, refereegranskat]

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.

Nyckelord: single-molecule junction, conformational switch, bianthrone, image charge effect, hybrid DFT calculation

Denna post skapades 2015-06-22. Senast ändrad 2015-10-22.
CPL Pubid: 218656


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