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



  history
ID: 456337.0, Fritz-Haber-Institut / Physical Chemistry
Structure and energetics of azobenzene at Ag(111): Benchmarking semiempirical dispersion correction approaches
Authors:Mercurio, Giuseppe; McNellis, Erik R.; Martin, Isabel; Hagen, Sebastian; Leyssner, Felix; Soubatch, Sergei; Meyer, Jörg; Wolf, Martin; Tegeder, Petra; Tautz, F. Stefan; Reuter, Karsten
Language:English
Date of Publication (YYYY-MM-DD):2010-01-19
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:104
Issue / Number:03
Start Page:036102–1
End Page:036102–4
Copyright:© 2010 The American Physical Society
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:We employ normal-incidence x-ray standing wave and temperature programed desorption spectroscopy to derive the adsorption geometry and energetics of the prototypical molecular switch azobenzene at Ag(111). This allows us to assess the accuracy of semiempirical correction schemes as a computationally efficient means to overcome the deficiency of semilocal density-functional theory with respect to long-range van der Waals (vdW) interactions. The obtained agreement underscores the significant improvement provided by the account of vdW interactions, with remaining differences mainly attributed to the neglect of electronic screening at the metallic surface.
Free Keywords:Ab initio calculations of adsorbate structure and reactions; Thermal desorption; X-ray standing waves
External Publication Status:published
Document Type:Article
Communicated by:Martin Wolf
Affiliations:Fritz-Haber-Institut/Physical Chemistry
Fritz-Haber-Institut/Theory
External Affiliations: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; Martin I, Hagen S, Leyssner F, Tegeder P, Freie Univ Berlin, Phys Dept, Arnimallee 14, D-14195 Berlin, Germany
Identifiers:URL:http://link.aps.org/doi/10.1103/PhysRevLett.104.03...
DOI:10.1103/PhysRevLett.104.036102
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