Change search
ReferencesLink to record
Permanent link

Direct link
Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): Combination of LEED-I(V) and DFT-vdW
Show others and affiliations
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
URN: urn:nbn:se:kth:diva-134089DOI: 10.1039/c3cp50752aISI: 000320321600054ScopusID: 2-s2.0-84881097022OAI: diva2:664518

QC 20131115

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Rundgren, John
By organisation
Theory of Materials
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Chemical SciencesPhysical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 22 hits
ReferencesLink to record
Permanent link

Direct link