Home About us MoEF Contact us Sitemap Tamil Website  
About Envis
Whats New
Research on Microbes
Microbiology Experts
Online Submission
Access Statistics

Site Visitors

blog tracking

Surface Science
Volume 719, 2022, 122041

Monte Carlo simulations of the self-assembly of hierarchically organized metal-organic networks on solid surfaces

Karolina Nieckarza, Pawel Szabelskib, Damian Nieckarzb

Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, Maria Curie-Skłodowska Square 3, 20-031 Lublin, Poland.


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 physicochemical 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 π 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.

Copyright © 2005 ENVIS Centre ! All rights reserved
This site is optimized for 1024 x 768 screen resolution