title: Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW.
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.
authors.affiliation: Department of Physics, Technische Universität München, James-Franck-Str. 1, 85748 Garching, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Sirtl
authors.forename: Jelena
authors.initials: J
authors.lastname: Jelic
authors.forename: Jörg
authors.initials: J
authors.lastname: Meyer
authors.forename: Kalpataru
authors.initials: K
authors.lastname: Das
authors.forename: Wolfgang M
authors.initials: WM
authors.lastname: Heckl
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Moritz
authors.forename: John
authors.initials: J
authors.lastname: Rundgren
authors.forename: Michael
authors.initials: M
authors.lastname: Schmittel
authors.forename: Karsten
authors.initials: K
authors.lastname: Reuter
authors.forename: Markus
authors.initials: M
authors.lastname: Lackinger