Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 54: Focus Session: Molecular Nanostructures on surfaces - New Concepts towards Complex Architectures III
O 54.3: Vortrag
Mittwoch, 14. März 2018, 11:15–11:30, MA 004
Monte Carlo simulation of the 2D self-assembly of functional molecules — •Paweł Szabelski1, Damian Nieckarz1, and Wojciech Rzysko2 — 1Department of Theoretical Chemistry, Maria Curie-Skłodowska University, Lublin, Poland — 2Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, Lublin, Poland
Controlled self-assembly of molecular building blocks on solid substrates is a versatile method to create low-dimensional structures with preprogrammed morphology and functions. In this contribution, using theoretical tools, we demonstrate how the structure of large self-assembled molecular systems can be predicted based on individual properties of building blocks at play. In particular we focus on the role of directionality of interactions provided by discrete active centers being part of model star-shaped tectons. Our theoretical predictions are compared with available experimental data and hints on synthesis of organic functional molecules able to form various superstructures are given. The findings from the Monte Carlo modeling can be useful in designing of 2D supramolecular architectures as well as of covalently bonded structures resulting from on-surface polymerization reactions.
The financial support of the Polish National Science Centre (grant 2015/17/B/ST4/03616) is gratefully acknowledged