Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Poster: Organic Electronics and Photovoltaics, Molecular Excitations

CPP 50.10: Poster

Mittwoch, 22. März 2017, 18:30–21:00, P3

Molecular Dynamics Simulations of Perylene Bisimide Dimers — •Sebastian Johannes Müller, Axel Bourdick, and Stephan Gekle — Universität Bayreuth

Investigating the stacking mechanism of two perylene bisimide dimers by means of free energy calculations with the molecular dynamics implementation Gromacs shall explain the great difference in their suitability for organic solar cells. The dimers consist of two perylene molecules linked by a short alkane chain whose length differs by one carbon atom. We clarify how different configurations in the stacked state affect the π-π-stacking ability and further show that the dimer with the longer link gains more free energy during a stacking process and has more stable stacked states and configurations than the other.