High-throughput preparation of supramolecular nanostructures on metal surfaces

J Lu, H Jiang, Y Yan, Z Zhu, F Zheng, Q Sun - ACS nano, 2022 - ACS Publications
One of the contemporary challenges in materials science lies in the rapid materials
screening and discovery. Experimental sample libraries can be generated by high …

Halogenated anthracenes as building blocks for the on-surface synthesis of covalent polymers: structure prediction with the lattice Monte Carlo method

J Lisiecki, P Szabelski - The Journal of Physical Chemistry C, 2021 - ACS Publications
Functionalized polycyclic aromatic hydrocarbons (PAHs) have been recently recognized as
promising building blocks for surface-assisted polymerization reactions producing low …

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

K Nieckarz, P Szabelski, D Nieckarz - Surface Science, 2022 - Elsevier
The coordination-driven self-assembly of two-dimensional (2D) supramolecular
architectures is a convenient method of rational construction of one-atom-thick …

On-surface self-assembly of metal-organic architectures: insights from computer simulations

K Gdula, D Nieckarz - The Journal of Physical Chemistry C, 2020 - ACS Publications
Molecular self-assembly based on the spontaneous arrangement of simple, functional
molecules on atomically flat surfaces has been recognized, in the past decades, as an …

Theoretical Modeling of the Metal‐Organic Precursors of Anthracene‐Based Covalent Networks on Surfaces

J Lisiecki, P Szabelski - ChemPhysChem, 2022 - Wiley Online Library
Surface‐assisted fabrication of molecular network architectures has been a promising route
to low‐dimensional materials with unique physicochemical properties and functionalities …

Metal-organic coordination networks on a titanium carbide MXene: DFT based grand canonical Monte Carlo simulation

VA Gorbunov, AI Uliankina, PV Stishenko… - Applied Surface …, 2022 - Elsevier
The self-assembly of 2D metal–organic networks comprising 1, 3, 5-tris (pyridyl) benzene
(TPyB) molecules and copper atoms on the oxygen-terminated titanium carbide MXene …

Off-Lattice Coarse-Grained Model of Surface-Confined Metal–Organic Architectures

VA Gorbunov, AI Uliankina… - The Journal of Physical …, 2023 - ACS Publications
An off-lattice model of self-assembling surface-confined metal–organic nanostructures
(SMONs) comprising tripod molecules has been developed. The model considers the …

Melting of Fe-terephthalate layers on Cu (1 0 0) surface with randomly distributed point defects

AI Fadeeva, VA Gorbunov, PV Stishenko… - Applied Surface …, 2021 - Elsevier
In this theoretical work, we study the influence of the concentration and type of randomly
distributed point defects on crystalline solid surfaces on the possibility of self-assembly and …

Engineering large nanoporous networks with size and shape selected by appropriate precursors

A Ceccatto, EM Freiberger, NJ Waleska-Wellnhofer… - Carbon, 2024 - Elsevier
Large domains of two-dimensional supramolecular porous nanostructures are interesting for
various applications from electronics to biology. Here, we investigate the formation of Cu …

Monte Carlo simulations of the metal-directed self-assembly of Y-shaped positional isomers

K Nieckarz, D Nieckarz - Crystals, 2022 - mdpi.com
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 …