SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.45: Poster

Mittwoch, 29. März 2023, 11:00–13:00, P1

Diketopyrrolopyrroles on graphite: Carpets self-assembled via hydrogen bonding — Moufdi Hadjab^1,2, Vladyslav Savchenko², Nina Tverdokhleb², and •Olga Guskova² — ¹Mohamed Boudiaf University of M'sila, Algeria — ²IPF Dresden, Germany

We investigate the initial stages of the adsorption and thin-film formation of N-unsubstituted difuryl-diketopyrrolopyrroles (DPP) on graphite. Molecules in a particular conformational state (cis-cis, cis-trans or trans-trans) build the adsorption layers during in-silico self-assembly on surface through intermolecular hydrogen bonding. Here, the vacuum deposition of the molecules is reproduced in the all-atom MD setup [1]. We found out the formation of stable carpets made of molecular stripes. These carpets can be characterized as monomolecular layers in contrast to the sructures, formed using droplet deposition [2]. The most stable stripes are made of cis-cis conformers, which is explained by stronger intermolecular hydrogen bonding. The stripe growth is accompanied by the reduction of the Eg gap. At the same time, the binding energy of the molecules does not show a clear dependence on the stripe length, which is a signature of the isodesmic self-assembly. Additionally, we quantify the intermolecular and the molecule/graphite energies for the hydrogen-bonded DPP molecules and compare the results with known experimental data. This work is supported by DFG, grant GU1510/5-1. [1] Guskova O.A., et al. J. Phys. Chem. C 2013, 117, 33, 17285. [2] Hadjab M., Guskova O. Herald of TvSU. Ser. Chem. 2021, 4, 46, 118.