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

Fadeeva, Anastasiia I.; Горбунов, В. А.; Stishenko, P. V.; Akimenko, S. S.; Myshlyavtsev, A. V.

doi:10.1016/j.apsusc.2021.148989

Cited by 11 publications

(10 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Computer simulations of metal-organic adsorbed overlayers have been recently successfully used to predict outcomes of the self-assembly of various organic linkers. [28][29][30][31][32][33][34] In those instances simplified coarse-grained models of the self-assembling molecules and adsorbing surfaces have been proposed, resulting in a good agreement with the experiment. Moreover, new molecular architectures have been theoretically predicted (e. g. the Sierpiński triangle fractals [29] ) the formation of which was later confirmed experimentally.…”

Section: Introductionmentioning

confidence: 95%

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

Lisiecki

Szabelski

2022

ChemPhysChem

View full text Add to dashboard Cite

Surface‐assisted fabrication of molecular network architectures has been a promising route to low‐dimensional materials with unique physicochemical properties and functionalities. One versatile way in this field is the Ullmann coupling reaction of halogenated organic monomers on catalytically active metallic surfaces. In this work, using the coarse‐grained Monte Carlo simulations, we studied the on‐surface self‐assembly of metal‐organic precursors preceding the covalent Ullman‐type linkage of tetrahalogenated anthracene building blocks. To that end, a series of positional isomers was examined and classified with respect to their ability of creation of extended network structures. Our simulations focused on the identification of basic types of self‐assembly scenarios distinguishing enantiopure and racemic systems and producing periodic and aperiodic networks. The calculations carried out for selected tectons demonstrated wide possibilities of controlling porosity (e. g. pore size, shape, periodicity, chirality, heterogeneity) of the networks by suitable functionalization of the monomeric unit. The findings reported herein can be helpful in rational designing of 2D polymeric networks with predefined structures and properties.

show abstract

Section: Introductionmentioning

confidence: 95%

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

Lisiecki

Szabelski

2022

ChemPhysChem

View full text Add to dashboard Cite

show abstract

“…In this field, methods such as molecular dynamics − and Monte Carlo simulations − have been used most frequently. The latter method, especially in its coarse-grained variant, revealed to be a powerful tool that allowed for the fast and correct prediction of adsorbed superstructures, including molecular networks, , strings, cyclic oligomers, , fractal aggregates, , and others. , The MC method has also been used to study metal–organic systems on surfaces, demonstrating the possibility of steering the self-assembly by manipulating intrinsic properties of contributing molecules. ,− …”

Section: Introductionmentioning

confidence: 99%

Halogenated Anthracenes as Building Blocks for the On-Surface Synthesis of Covalent Polymers: Structure Prediction with the Lattice Monte Carlo Method

Lisiecki

Szabelski

2021

J. Phys. Chem. C

View full text Add to dashboard Cite

Functionalized polycyclic aromatic hydrocarbons (PAHs) have been recently recognized as promising building blocks for surface-assisted polymerization reactions producing low-dimensional covalent structures with tailorable properties. In this work, we used the lattice Monte Carlo (MC) simulation method to predict the structure of the labile metal−(halogenated)anthracene connections preceding the formation of covalent polymers in the Ullmann-type coupling reaction occurring on catalytically active metallic surfaces. To that purpose, a coarse-grained model of mono-, di-, and trisubstituted anthracene monomers and two-coordinate metal atoms was proposed, in which these components were adsorbed on a triangular lattice. The formation of metal−organic nodes cementing the resulting superstructures was assumed to be dependent on the directionality of the short-range interactions assigned differently to PAH molecules. Our extensive MC simulations performed for the complete set of 50 positional isomers predicted various organometallic intermediates with morphologies ranging from cyclic oligomers, chains, ladders, ribbons to aperiodic networks and others. These results were compared with the analogous findings obtained for the smaller naphthalene unit. The outcome of the theoretical studies reported herein can be helpful in designing low-dimensional covalent polymers with tunable architecture and functions.

show abstract

“…We believe that the protocol used in the course of this study can give a very helpful insight for the experimentalists owing to the fact that computer modeling is a very convenient substitute to the exploration of problems of interest and can reasonably complement experimental findings. Although there are other methods that have been widely used such as quantum density functional theory or classical Monte Carlo, − we have already proven that the approach used in our laboratory can be useful for examination of similar systems of interest both in one-component systems and binary mixtures. − …”

Section: Introductionmentioning

confidence: 99%

Coarse-Grained Modeling of On-Surface Self-Assembly of Mixtures Comprising Di-Substituted Polyphenyl-Like Compounds and Metal Atoms of Different Sizes

Baran

2021

ACS Omega

View full text Add to dashboard Cite

We use coarse-grained molecular dynamics simulations to investigate the phase behavior of binary mixtures of disubstituted polyphenyl-like compounds and metal atoms of different sizes. We have estimated the possible on-surface behavior that could be useful for the target design of particular ordered networks. We have found that due to the variation of system conditions, we can observe the formation of the parallel, square, and triangular networks, Archimedean tessellation, and "spaghetti wires." All of these structures have been characterized by various order parameters.

show abstract

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

Cited by 11 publications

References 55 publications

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

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

Halogenated Anthracenes as Building Blocks for the On-Surface Synthesis of Covalent Polymers: Structure Prediction with the Lattice Monte Carlo Method

Coarse-Grained Modeling of On-Surface Self-Assembly of Mixtures Comprising Di-Substituted Polyphenyl-Like Compounds and Metal Atoms of Different Sizes

Contact Info

Product

Resources

About