Regensburg 2025 – scientific programme
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O: Fachverband Oberflächenphysik
O 17: Poster Focus Session Molecular Nanostructures on Surfaces: On-Surface Synthesis and Single-Molecule Manipulation
O 17.12: Poster
Monday, March 17, 2025, 18:00–20:00, P2
Theoretical investigation of 3,3''-dibromo-p-terphenyl on copper substrate — •Kevin Eberheim1, Simone Sanna1, Michael Dürr2, and Mohit Jain2 — 1Institut für Theoretische Physik, Justus-Liebig-Universität Gießen, 35392 Gießen, Germany — 2Institut for Applied Physics, Justus-Liebig-University Gießen, Germany
Chemoselectivity is a key parameter for building customized organic nanostructures via bottom-up approaches. Therefore, strategies are needed that allow connecting molecular entities at a specific stage of the assembly process in a chemoselective manner. Studying the mechanisms of such reactions is the key to apply these transformations for the buildup of organic nanostructures on surfaces. Especially, the knowledge about the precise adsorption geometry of intermediates at different stages during the reaction process and their interactions with surface atoms or adatoms is of fundamental importance, since often catalytic processes are involved. With first-principles simulations we can determine the adsorption geometry of the 3,3''-dibromo-p-terphenyl as well as adsorbed mono/diradicals and the halogens. For further comparability with experimental results simulations of Nudged Elastic Band (NEB) have been calculated for transitions between the observed linear chain and ring structures.
Keywords: Density Functional Theory; p-Terphenyl; Adsorption; Nudged Elastic Band