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.

7 pages, 3 figures

References in corpus (1)

• Control of Intermolecular Bonds by Deposition Rates at Room Temperature: Hydrogen Bonds versus Metal Coordination in Trinitrile Monolayers

Cited by in corpus (2)

• Binding and Electronic Level Alignment of $\mathbf{\pi }$-Conjugated Systems on Metals
• Frequency-dependent dielectric function of semiconductors with application to physisorption