TY  - JOUR
AU  - Mercurio, G.
AU  - McNellis, E.R.
AU  - Martin, I.
AU  - Hagen, S.
AU  - Leyssner, F.
AU  - Soubatch, S.
AU  - Meyer, J.
AU  - Wolf, M.
AU  - Tegeder, P.
AU  - Tautz, F. S.
AU  - Reuter, K.
TI  - Structure and Energetics of Azobene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches
JO  - Physical review letters
VL  - 104
SN  - 0031-9007
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-10248
SP  - 036102
PY  - 2010
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000274003100029
DO  - DOI:10.1103/PhysRevLett.104.036102
UR  - https://juser.fz-juelich.de/record/10248
ER  -