SKM 2023 – scientific programme

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O: Fachverband Oberflächenphysik

O 22: Poster Session: Organic Molecules on Inorganic Substrates I

O 22.2: Poster

Monday, March 27, 2023, 18:00–20:00, P2/EG

Theoretical Investigation of Tetracen-Adsorption on Cu(111)-Substrate — •Florian Alexander Pfeiffer, Johannes Bilk, and Simone Sanna — Institut for Theoretical Physics, Justus-Liebig-University Gießen, Heinrich-Buff-Ring 16, Gießen, 35392, Hesse, Germany

Due to possible catalytic effects of a substrate, chemical reactions can occur within much smaller timescales on metal surfaces than in solutions. Ullman–coupling of Br–substituents to organic molecules, important to biology, chemistry and medicine, might profit of such catalytic effects. Little is known about this reaction on metallic substrates. Theoretical modelling is crucial for understanding the underlying processes. A first step towards such investigation is the first–principle modelling of tetracene–adsorption on Cu(111). Calculation of adsorption geometry and energy as well as charge transfer between molecule and surface is done utilizing density functional theory (DFT). Our calculations show that dispersion forces (van der Waals corrections) need to be taken into account for adsorption modelling. Adsorption energy and geometry as well as charge transfer suggest physisorption of tetracen at Cu(111). The Tersoff–Hamann–approximation allows for simulating STM–images using the DFT–calculated charge density. The STM–images show p_z orbitals of the benzene rings.