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Surface-Confined Self-Assembly of Star-Shaped Tetratopic Molecules with Vicinal Interaction Centers

Jakub Lisiecki¹, Damian Nieckarz²

¹Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8 Street, 30-239 Kraków, Poland.

Molecules (Basel, Switzerland)

|June 27, 2025

Abstract:

Precise control over the morphology of surface-supported supramolecular patterns is a significant challenge, requiring the careful selection of suitable molecular building blocks and the fine-tuning of experimental conditions. In this contribution, we demonstrate the utility of lattice Monte Carlo computer simulations for predicting the topology of adsorbed overlayers formed by star-shaped tetratopic molecules with vicinal interaction centers. The investigated tectons were found to self-assemble into a range of structurally diverse architectures, including two-dimensional crystals, aperiodic mosaics, Sierpiński-like aggregates, and one-dimensional strands. The theoretical insights presented herein deepen our understanding of molecular self-assembly and may aid in the rational design of novel nanomaterials with tunable porosity, chirality, connectivity, and molecular packing.

Keywords:

Monte Carlo simulations adsorbed overlayers self-assembly vicinal functional groups

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