Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 65: Poster: Molecular Nanostructures on Surfaces
O 65.8: Poster
Mittwoch, 20. März 2024, 18:00–20:00, Poster C
Theoretical investigation of 3,3"-dibrom-p-Terphenyl on copper substrate — •Kevin Eberheim1, Simone Sanna1, and Michael Dürr2 — 1Institut for Theoretical Physics, Justus-Liebig-University Gießen, Germany — 2Institut for Applied Physics, Justus-Liebig-University Gießen, Germany
Selectivity 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 orientation and position of the 3,3"-dibrom-p-Terphenyl as well as adsorbed mono/diradicals and the halogens. For further comparability with experimental results simulations of Scanning Tunneling Microscopy (STM) and Atomic Force Microscopy (AFM) have been calculated.
Keywords: Density Functional Theory; p-Terphenyl; Adsorption; Atomic Force Microscopy; Scanning Tunneling Microscopy