Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 29: Organic/bio Molecules on Metal Surfaces III
O 29.2: Vortrag
Dienstag, 12. März 2013, 10:45–11:00, H38
The effect of molecular coverage and molecular vibrations on the adsorption geometry of azobenzene on Ag(111) — •Giuseppe Mercurio1,2, Reinhard Maurer3, Wei Liu4, Sebastian Hagen5, Felix Leyssner5, Jörg Meyer3, Alexandre Tkatchenko4, Petra Tegeder5, Sergey Soubatch1,2, Karsten Reuter3, and Frank Stefan Tautz1,2 — 1Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, Germany — 2Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology — 3Department Chemie, TU München, Germany — 4Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany — 5Freie Universität Berlin, Fachbereich Physik, Berlin, Germany
Experimentally determined adsorption geometries of molecular switches are essential both for understanding their functionality and for benchmarking ab initio calculations. We investigate a prototypical molecular switch, i.e. azobenzene (AB), on the Ag(111) surface by means of the normal incidence x-ray standing wave (NIXSW) technique and dispersion-corrected density-functional theory (DFT) calculations. We find that the inclusion of non-local many-body screening in the DFT+vdWsurf scheme [1] improves the description of AB. Coverage-dependent calculations reveal the most stable AB packing on Ag(111). The best agreement with NIXSW data is obtained if the additional effect of molecular anharmonic vibrations on the energetically most favorable AB adsorption geometry is taken into account.
[1] V. Ruiz et al. Phys. Rev. Lett. 108, 146103 (2012).