Journal Article

PreJuSER-10248

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Structure and Energetics of Azobene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

Mercurio, G. ; McNellis, E. R. ; Martin, I. ; Hagen, S. ; Leyssner, F. ; Soubatch, S. ; Meyer, J. ; Wolf, M. ; Tegeder, P. ; Tautz, F. S.FZJ* ; Reuter, K.

2010
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/7242  doi:10.1103/PhysRevLett.104.036102

Abstract: 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 derWaals (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.

Keyword(s): J

Note: Funding by the DFG through SFB658 and TA244, and computing time within the DEISA Extreme Computing Initiative, is acknowledged. We thank J. Zegenhagen, Y. Mi, O. Neucheva, and S. Mohanty for support.

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Contributing Institute(s):

1. Grenz- und Oberflächen (IBN-3)
2. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Kondensierte Materie (P54)

Appears in the scientific report 2010

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