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

Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW