Journal
SURFACE SCIENCE
Volume 719, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.susc.2022.122041
Keywords
Self-assembly; Monte Carlo simulations; Hierarchically organized overlayers; Metal-organic networks; Adsorption; Chirality
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Funding
- National Science Centre, Poland [2018/31/D/ST4/01443]
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The coordination-driven self-assembly of functional bridging ligands on a triangular lattice is studied using coarse-grained Monte Carlo simulations. By altering the composition of the investigated overlayers, the spontaneous formation of metal-organic networks with hierarchical structure and controllable chirality is observed.
The coordination-driven self-assembly of two-dimensional (2D) supramolecular architectures is a convenient method of rational construction of one-atom-thick nanomaterials with desired topology, intriguing physico-chemical properties and high cognitive value. In this work, we use coarse-grained Monte Carlo (MC) computer simulations to study the self-assembly of functional bridging ligands with mononuclear metal centers on a triangular lattice. Particularly, we focus on the role of anisotropic, reversible ligand -> metal coordinate bonds in the bottom-up formation of hierarchically organized metal-organic networks composed of star-shaped and rod-like linkers (representing real organic molecules) and trivalent metal atoms. In our model pi aromatic ligands were modeled in a simplified way as a collection of flat, rigid, and interconnected segments with properly encoded short-ranged interactions. Depending on the composition of the investigated overlayers, we observed the spontaneous formation a cascade of openwork (co)crystals with a hierarchical structure, controllable chirality and scalable morphological properties like porosity, connectivity, density, etc. Our theoretical findings can pave the way for the experimental fabrication of the novel surface-confined metal-organic networks (SMONs) in which anisotropic coordinate bonds play a decisive role.
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