Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 46: Poster Session IV
CPP 46.47: Poster
Mittwoch, 14. März 2018, 11:00–13:00, Poster A
Structural models of the n-type nickel-tetrathiooxalate polymers: A combined DFT/MD approach — Roman Tkachov1,2, Lukas Stepien2, Robert Grafe2, •Olga Guskova3, Anton Kiriy3, Heiko Reith4, and Christoph Leyens1,2 — 1TUD, Helmholtzstr. 7, 01062, Dresden — 2Fraunhofer IWS, Winterbergstr. 28, 01277, Dresden — 3IPF Dresden, Hohe Str. 6, 01069, Dresden — 4IFW Dresden, Helmholtzstr. 20, 01069, Dresden
In this work, the 3D models of the n-type nickel-tetrathiooxalate polymers poly(Ni-tto) and poly[Kx(Ni-ett)] have been studied for the first time using DFT, the crystal packing prediction, all-atom MD simulations and experiments [1,2]. As a result, possible unit cells for both polymers are suggested, having densities and the XRD patterns close to the experimental ones [2]. The predicted 3D packings consist of two structural elements: the π-stacked columns and the herringbone arrangements with counterions intercalating in-between stacks. From the all-atom MD simulations, the close contacts S...Ni, S...S, the distributions of counterions and the thermal disorder are characterized. This distinguishes our approach from the previously reported ones either on a linear idealistic chain [3] or on 3D models without counterions [4]. We are currently focusing on the calculations of the Seebeck coefficient for 3D models of polymers as promising elements for thermoelectric applications. This work is supported by SAB (Proj.100245366) and AiF (IGF-Proj.18165BR). [1] R. Tkachov et al Tetrahedron, 2017, 73, 2250. [2] R. Tkachov et al Polym. Chem., 2017 (submitted). [3] D. Tiana et al PCCP, 2014, 16, 14463. [4] T. Vogt et al JACS 1988, 110, 1833.