Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 81: Poster Focus Session: Molecular Nanostructures on Surfaces - New Concepts towards Complex Architectures
O 81.16: Poster
Mittwoch, 14. März 2018, 18:15–20:30, Poster A
On-surface self-assembly of tetratopic molecules with directional interactions: insights from computer modeling — •Damian Nieckarz1, Paweł Szabelski1, 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
The Monte Carlo simulation method was used to explore structure formation in adsorbed assemblies comprising tetratopic molecules equipped with active terminal arm segments. Depending on the interaction directions assigned to the active sites, the simulations resulted in the formation of extended ordered, chain-like and glassy structures. In several cases, complex porous patterns have been observed, especially when polymorphic phases were formed. Our calculations demonstrated that the tetratopic building blocks can undergo spontaneous self-assembly to produce a wide range of molecular superstructures with tunable properties like, for example, nanopore shape and size, chirality and periodicity. These theoretical predictions may be helpful in experimental construction of new molecular architectures with precisely defined morphologies and functionalities using the bottom-up approach.
The financial support of the Polish National Science Centre (grant 2015/17/B/ST4/03616) is gratefully acknowledged