Regensburg 2016 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 63: Interfaces and Thin Films II (joint session CPP/DY, organized by CPP)
CPP 63.2: Talk
Friday, March 11, 2016, 09:45–10:00, H51
A theoretical approach to bis-urea molecules that form hydrogen-bonded supramolecular polymers in 2D — •Olga Guskova1,2 and Jens-Uwe Sommer1,2,3 — 1Leibniz-Institut für Polymerforschung Dresden e.V., Dresden, Germany — 2Dresden Center for Computational Materials Science (DCMS), TU Dresden, Dresden, Germany — 3Institute of Theoretical Physics, TU Dresden, Dresden, Germany
Supramolecular polymers, i.e. arrays of low-molecular-weight building blocks, usually held together by hydrogen bonding (HB) or other reversible noncovalent interactions. Bis-urea-based molecules with central bis-urea fragment exhibit the highest supramolecular polymerization ability, affording well-defined supramolecular fibers. In this talk, two major points concerning the arrangement and properties of HB bis-urea molecules on surfaces studied by QM/all-atom MD simulations will be addressed: (i) the ordering dynamics on graphite of two bis-urea molecules which differed only by a single cis-double bond in their side groups [1] and (ii) the electronic properties of isolated molecules, HB dimers and bis-urea tapes in adsorbed state on gold surface [2].
[1] R. Shokri, O. Guskova, A. Jamal, K. Jahanshahi, B. Isare, L. Bouteiller, L. Simon, J.-U. Sommer, G. Reiter, J. Phys. Chem. C 119 (39), 22596-22603 (2015).
[2] F. Vonau, R. Shokri, D. Aubel, L. Bouteiller, O. Guskova, J.-U. Sommer, G. Reiter, L. Simon, Nanoscale 6 (4), 8250-8256 (2014).