Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers
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 architec...
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| Format: | Article |
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MDPI AG
2022-04-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/12/4/492 |
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| author | Karolina Nieckarz Damian Nieckarz |
| author_facet | Karolina Nieckarz Damian Nieckarz |
| author_sort | Karolina Nieckarz |
| collection | DOAJ |
| description | 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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>π</mi></semantics></math></inline-formula>-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. |
| first_indexed | 2024-03-09T10:58:53Z |
| format | Article |
| id | doaj.art-1932787a192d4d43ae67e88d8f9a79a4 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T10:58:53Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-1932787a192d4d43ae67e88d8f9a79a42023-12-01T01:24:29ZengMDPI AGCrystals2073-43522022-04-0112449210.3390/cryst12040492Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional IsomersKarolina Nieckarz0Damian Nieckarz1Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, Maria Curie-Skłodowska Square 3, 20-031 Lublin, PolandDepartment of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, Maria Curie-Skłodowska Square 3, 20-031 Lublin, PolandThe 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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>π</mi></semantics></math></inline-formula>-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.https://www.mdpi.com/2073-4352/12/4/492Monte Carlo simulationsself-assembled overlayersopenwork structuressurface nanopatternspositional isomers |
| spellingShingle | Karolina Nieckarz Damian Nieckarz Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers Crystals Monte Carlo simulations self-assembled overlayers openwork structures surface nanopatterns positional isomers |
| title | Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers |
| title_full | Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers |
| title_fullStr | Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers |
| title_full_unstemmed | Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers |
| title_short | Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers |
| title_sort | monte carlo simulations of the metal directed self assembly of y shaped positional isomers |
| topic | Monte Carlo simulations self-assembled overlayers openwork structures surface nanopatterns positional isomers |
| url | https://www.mdpi.com/2073-4352/12/4/492 |
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