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

Sirtl, Thomas; Jelic, Jelena; Meyer, Jörg; Das, Kalpataru; Heckl, Wolfgang M.; Moritz, Wolfgang; Rundgren, John; Schmittel, Michael; Reuter, Karsten; Lackinger, Markus

doi:/10.1039/C3CP50752A

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

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引用

Sirtl, T., Jelic, J., Meyer, J., Das, K., Heckl, W. M., Moritz, W., Rundgren, J., Schmittel, M., Reuter, K., & Lackinger, M. (2013). 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. doi:/10.1039/C3CP50752A.

引用: https://hdl.handle.net/21.11116/0000-000A-D195-1

要旨

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.