Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster Session I
CPP 20.24: Poster
Montag, 12. März 2018, 17:30–19:30, Poster A
Assignment of polymer geometries in STM images via statistical analysis of fitted patterns — •Florian Günther1,2,3, Dmitry Skidin1,3, Francesca Moresco1,3, Gianaurelio Cuniberti1,3, Sibylle Gemming2,3,4, and Gotthard Seifert1,3 — 1TU Dresden, Germany — 2Helmholtz-Zentrum Dresden-Rossendorf, Germany — 3Center for Advancing Electronics Dresden, Germany — 4TU Chemitz, Germany
To study the physical properties of a system on the atomic scale, the geometry is an important issue. For soft materials, however, the geometry is a priori unknown and hard to access experimentally.
In this work, we study the donor-acceptor polymer poly-dithienyl-diketopyrrolopyrrole (pTDPP) for which we analysed the impact of the torsion angles on the stability of the system. For this, we used density functional theory (DFT) methods using different functionals as well as the computationally efficient density functional based tight binding (DFTB) approach.
Moreover, we consider scanning tunnel microscopy (STM) images of pTDPP obtained via on-surface polymerization at Au(111). Here, we use an empirical fitting of frequently occurring patterns and analyse the obtained distances and angles statistically. In doing so, we could clearly assign certain geometries of the polymer found by simulation to the STM patterns.