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arXiv · 1307.6971

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

Thomas Sirtl·Jelena Jelic·Joerg Meyer·Kalpataru Das·Wolfgang M. Heckl·Wolfgang Moritz·John Rundgren·Michael Schmittel·Karsten Reuter·Markus Lackinger
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Abstract

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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Thomas Sirtl, Jelena Jelic, Joerg Meyer, Kalpataru Das, Wolfgang M. Heckl, Wolfgang Moritz, John Rundgren, Michael Schmittel, Karsten Reuter, Markus Lackinger. 2013-07-26. Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW. https://doi.org/10.1039/c3cp50752a

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