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Issue 26, 2013
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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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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.

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

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Publication details

The article was received on 19 Feb 2013, accepted on 07 May 2013 and first published on 07 May 2013


Article type: Paper
DOI: 10.1039/C3CP50752A
Citation: Phys. Chem. Chem. Phys., 2013,15, 11054-11060
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    Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW

    T. Sirtl, J. Jelic, J. Meyer, K. Das, W. M. Heckl, W. Moritz, J. Rundgren, M. Schmittel, K. Reuter and M. Lackinger, Phys. Chem. Chem. Phys., 2013, 15, 11054
    DOI: 10.1039/C3CP50752A

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