SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 24: Complex Fluids and Soft Matter I (joint session DY/CPP)

CPP 24.9: Vortrag

Dienstag, 28. März 2023, 12:15–12:30, MOL 213

Optimizing the Structure of Acene Clusters — •Philipp Elsässer and Tanja Schilling — Institute of Physics, University of Freiburg, Germany

In the production of organic solar cells, neutral acene cluster beams are used to create thin films. The molecules in these clusters can be arranged in various ways. Most types of acene molecules are quasi two dimensional with one long axis - they prefer stacked or herring-bone structures. Additionally, the positions of the molecules in a cluster may vary. Thus, the exact way of how they arrange has a strong influence on the overall energy of the cluster.

We have investigated the structures of anthracene, tetracene, and pentacene clusters with up to 30 molecules. In order to find the configurations at the global minimum of the potential energy surface with respect to the positions of the atoms, we applied the Basin-Hopping Monte-Carlo (BH) algorithm to atoms described by the polymer-consistent force field - interface force field (PCFF-IFF). We studied for these cluster structures the relative stability between different sizes of clusters, as well as the accessibility of the global minimum at different temperatures.