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

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

doi:10.1039/C3CP50752A

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

Thomas Sirtl,^ab Jelena Jelic,^c Jörg Meyer,^c Kalpataru Das,^d Wolfgang M. Heckl,^abe Wolfgang Moritz,^f John Rundgren,^g Michael Schmittel,^d Karsten Reuter^c and Markus Lackinger*^abe

Author affiliations

* Corresponding authors

^a Department of Physics, Technische Universität München, James-Franck-Str. 1, 85748 Garching, Germany
E-mail: markus@lackinger.org
Web: www.2d-materials.com

^b Center for NanoScience (CeNS), Schellingstr. 4, 80799 Munich, Germany

^c Department of Chemistry, Technische Universität München, Lichtenbergstr. 4, 85747 Garching, Germany

^d Center of Micro- and Nanochemistry and Engineering, Organische Chemie I, Universität Siegen, Adolf-Reichwein-Str. 2, 57068 Siegen, Germany

^e Deutsches Museum, Museumsinsel 1, 80538 Munich, Germany

^f Department of Earth and Environmental Sciences, Ludwig-Maximilians-University, Theresienstr. 41, 80333 Munich, Germany

^g Department of Theoretical Physics, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden

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.

Physical Chemistry Chemical Physics

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

Abstract

Supplementary files

Article information

Download Citation

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements