Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers

Autor: Karolina Nieckarz, Damian Nieckarz
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Crystals, Vol 12, Iss 4, p 492 (2022)
Druh dokumentu: article
ISSN: 2073-4352
DOI: 10.3390/cryst12040492
Popis: The rational fabrication of low-dimensional materials with a well-defined topology and functions is an incredibly important aspect of nanotechnology. In particular, the on-surface synthesis (OSS) methods based on the bottom-up approach enable a facile construction of sophisticated molecular architectures unattainable by traditional methods of wet chemistry. Among such supramolecular constructs, especially interesting are the surface-supported metal–organic networks (SMONs), composed of low-coordinated metal atoms and π-aromatic bridging linkers. In this work, the lattice Monte Carlo (MC) simulation technique was used to extract the chemical information encoded in a family of Y-shaped positional isomers co-adsorbed with trivalent metal atoms on a flat metallic surface with (111) geometry. Depending on the intramolecular distribution of active centers (within the simulated molecular bricks, we observed a metal-directed self-assembly of two-dimensional (2D) openwork patterns, aperiodic mosaics, and metal–organic ladders. The obtained theoretical findings could be especially relevant for the scanning tunneling microscopy (STM) experimentalists interested in a surface-assisted construction of complex nanomaterials stabilized by directional coordination bonds.
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