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Sirtl, T.; Jelic, J.; Meyer, J.; Das, K.; Heckl, W. M.; Moritz, Wolfgang; Rundgren, J.; Schmittel, M.; Reuter, K.; Lackinger, M. (7. May 2013): Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): Combination of LEED-I(V) and DFT-vdW. In: Physical Chemistry Chemical Physics, Vol. 15, No. 26: pp. 11054-11060




The adsorption geometry of 1,3,5-tris(4-mercaptophenyl)benzene (TMB) on Cu(111) is determined with high precision using two independent methods, experimentally by quantitative low energy electron diffraction (LEED-I(V)) and theoretically by dispersion corrected density functional theory (DFT-vdW). Structural refinement using both methods consistently results in similar adsorption sites and geometries. Thereby a level of confidence is reached that allows deduction of subtle structural details such as molecular deformations or relaxations of copper substrate atoms.