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

Physical Chemistry Chemical Physics 15(26): 11054-11060

Autoren/Herausgeber: externe Autoren
Sirtl T
Jelic J
Meyer J
Das K
Heckl WM
Moritz W
Rundgren J
Schmittel M
Reuter K
Lackinger M
Erschienen: 2013
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.

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