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          Institute: Fritz-Haber-Institut     Collection: Physical Chemistry     Display Documents

ID: 476392.0, Fritz-Haber-Institut / Physical Chemistry
Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces?
Authors:McNellis, Erik R.; Mercurio, Giuseppe; Hagen, Sebastian; Leyssner, Felix; Meyer, Jörg; Soubatch, Serguei; Wolf, Martin; Reuter, Karsten; Tegeder, Petra; Tautz, F. Stefan
Date of Publication (YYYY-MM-DD):2010-09-24
Title of Journal:Chemical Physics Letters
Journal Abbrev.:Chem. Phys. Lett.
Issue / Number:4-6
Start Page:247
End Page:249
Copyright:© 2010 Elsevier B.V. All rights reserved.
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:We examine the influence of the adsorption geometry and electronic coupling between azobenzene-based molecular switches and metal surfaces on their photoisomerization ability. Using the normal-incidence X-ray standing wave technique and large-scale density functional theory (DFT) calculations we determine adsorption geometries for azobenzene and 3,3´,5,5´-tetra-tert-butyl-azobenzene (TBA) adsorbed on Ag(111). Comparing the experimental determined and calculated vertical bonding distances between the photochemically active diazo (-N=N-) moiety of both molecules, reveals that the photoisomerization ability is rather insensitive on the adsorption height, as the N-Ag adsorption distance in TBA/Ag(111) is only 0.14 Å (0.13 Å for the calculated value) larger than the corresponding value for azobenzene. Our DFT calculations predict also similar adsorption heights of the diazo-bridge for azobenzene and TBA adsorbed on Au(111) even though TBA undergoes a photoinduced isomerization while these process is suppressed in azobenzene/Au(111). The photoisomerization ability of TBA/Au(111) and its suppression for azobenzene on Au(111), Ag(111) as well as for TBA on Ag(111) thus demonstrate that a purely geometrical argumentation explaining the isomerization properties fails. Thus the electronic structure of the complete adsorbate/substrate complex has to be taken into account in order to control molecular functionality at surfaces.
External Publication Status:published
Document Type:Article
Communicated by:Martin Wolf
Affiliations:Fritz-Haber-Institut/Physical Chemistry
External Affiliations:McNellis ER, Meyer J, Reuter K, Fritz Haber Inst, Max Planck Soc, Theory Dept, Faradayweg 4-6, D-14195 Berlin; Mercurio G, Soubatch S, Tautz FS (s.tautz@fz-juelich.de), Forschungszentrum Jülich, Inst Bio- & Nanosysteme 3, D-52425 Jülich, Germany and JARA-Fundamentals of Future Information Technology; Hagen S, Leyssner F, Wolf M, Tegeder P, Freie Univ Berlin, Phys Dept, Arnimallee 14, D-14195 Berlin, Germany; Reuter K, TU München, Dept Chem, Lichtenbergstr. 4, 85747 Garching, Germany
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