This title appears in the Scientific Report :
2010
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevLett.104.036102 in citations.
Please use the identifier: http://hdl.handle.net/2128/7242 in citations.
Structure and Energetics of Azobene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches
Structure and Energetics of Azobene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches
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...
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Personal Name(s): | Mercurio, G. |
---|---|
McNellis, E.R. / Martin, I. / Hagen, S. / Leyssner, F. / Soubatch, S. / Meyer, J. / Wolf, M. / Tegeder, P. / Tautz, F. S. / Reuter, K. | |
Contributing Institute: |
Grenz- und Oberflächen; IBN-3 JARA-FIT; JARA-FIT |
Published in: | Physical review letters, 104 (2010) S. 036102 |
Imprint: |
College Park, Md.
APS
2010
|
Physical Description: |
036102 |
DOI: |
10.1103/PhysRevLett.104.036102 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Physical Review Letters
104 |
Subject (ZB): | |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/7242 in citations.
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. |