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Molecular switches from benzene derivatives adsorbed on metal surfaces

Author

Listed:
  • Wei Liu

    (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

  • Sergey N. Filimonov

    (Fritz-Haber-Institut der Max-Planck-Gesellschaft
    Tomsk State University)

  • Javier Carrasco

    (Instituto de Catálisis y Petroleoquímica, CSIC
    CIC Energigune)

  • Alexandre Tkatchenko

    (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Abstract

Transient precursor states are often experimentally observed for molecules adsorbing on surfaces. However, such precursor states are typically rather short-lived, quickly yielding to more stable adsorption configurations. Here we employ first-principles calculations to systematically explore the interaction mechanism for benzene derivatives on metal surfaces, enabling us to selectively tune the stability and the barrier between two metastable adsorption states. In particular, in the case of the tetrachloropyrazine molecule, two equally stable adsorption states are identified with a moderate and conceivably reversible barrier between them. We address the feasibility of experimentally detecting the predicted bistable behaviour and discuss its potential usefulness in a molecular switch.

Suggested Citation

  • Wei Liu & Sergey N. Filimonov & Javier Carrasco & Alexandre Tkatchenko, 2013. "Molecular switches from benzene derivatives adsorbed on metal surfaces," Nature Communications, Nature, vol. 4(1), pages 1-6, December.
    • Handle: RePEc:nat:natcom:v:4:y:2013:i:1:d:10.1038_ncomms3569
    DOI: 10.1038/ncomms3569
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