Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): Combination of LEED-I(V) and DFT-vdW
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
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.
Energy-Electron-Diffraction, Ordered Benzene Layers, Surface-Structure, Tensor Leed, Copper Coordination, Interfaces, Reconstruction, Aromaticity, Intensities, Deformation
Chemical Sciences Physical Sciences
IdentifiersURN: urn:nbn:se:kth:diva-134089DOI: 10.1039/c3cp50752aISI: 000320321600054ScopusID: 2-s2.0-84881097022OAI: oai:DiVA.org:kth-134089DiVA: diva2:664518
QC 201311152013-11-152013-11-152013-11-15Bibliographically approved