Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 45: Organic molecules on inorganic substrates: Adsorption and growth – Poster
O 45.9: Poster
Dienstag, 10. März 2026, 14:00–16:00, P2
Density functional study of the geometric and electronic properties of a tetracene-adduct molecule on Ag(110) — •Fabian Dixer1, Eric Fackelman2, Veronika Schmalz3, Monja Stettner2, François C. Bocquet2, Andrei C. Matetskii2, Serguei Soubatch2, Ulrich Koert3, Frank Stefan Tautz2, and Peter Puschnig1 — 1Institute of Physics, University of Graz, Austria — 2PGI-3, FZ Jülich and RWTH Aachen University, Germany — 3Department of Chemistry, Philipps-Universität Marburg, Germany
We present a density-functional theory (DFT) investigation of the adsorption behavior of the tetracene-maleic anhydride Diels-Alder adduct (4A-MAD) on Ag(110). This molecule serves as a model system for studying light induced retro 4+2 cycloadditions on surfaces. Using a repeated-slab approach with a van-der-Waals corrected GGA functional, we explore the adsorption energy landscape by sampling multiple initial configurations and performing local relaxations. The most favorable geometries are examined in terms of work-function changes, charge-density-difference distributions, and projected densities of states. We further simulate photoemission momentum maps of the frontier molecular orbitals within photoemission orbital tomography and compare them with angle-resolved and angle-integrated photoemission data from our experimental collaborators. This combined analysis provides a comprehensive picture of the molecule-substrate interaction and lays the groundwork for future studies of on-surface photochemical cleavage of the Diels-Alder adduct.
Keywords: density functional theory; adsorption geometry; photoemission orbital tomography; surface chemical reaction