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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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2013 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 26, 11054-11060 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 15, no 26, 11054-11060 p.
Keyword [en]
Energy-Electron-Diffraction, Ordered Benzene Layers, Surface-Structure, Tensor Leed, Copper Coordination, Interfaces, Reconstruction, Aromaticity, Intensities, Deformation
National Category
Chemical Sciences Physical Sciences
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URN: urn:nbn:se:kth:diva-134089DOI: 10.1039/c3cp50752aISI: 000320321600054Scopus ID: 2-s2.0-84881097022OAI: oai:DiVA.org:kth-134089DiVA: diva2:664518
Note

QC 20131115

Available from: 2013-11-15 Created: 2013-11-15 Last updated: 2017-12-06Bibliographically approved

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