Variation of interaction zone size for the target design of 2D supramolecular networks

Baran, Łukasz; Rżysko, W.; Tarasewicz, Dariusz

doi:10.1039/d1me00068c

Cited by 4 publications

(6 citation statements)

References 39 publications

(37 reference statements)

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“…In this work, we employ a similar approach to that already used in our previous papers. 28,29 The patchy particle model is comprised of the spherical core of the diameter σ p on whose surface four attractive patches of size σ a are spatially distributed in a tetrahedral arrangement and are embedded to a certain extent. The parameter l describing the latter depicts the joining distance between the centers of a core and each of the four patches (cf.…”

Section: Model Detailsmentioning

confidence: 99%

“…Moreover, by precise control over the patch size and its embedment distance l, one can attain a specific and desired patch's valency which we have proven to be nearly equivalent to the one used within the standard routine of the Kern-Frenkel potential. [28][29][30] The patchy particles interacted via the truncated and shifted Lennard-Jones (12,6) potential in which there is no discontinuity in the forces. In the following, σ p = σ and ε pp have been defined to be the units of distance and energy, respectively.…”

Section: Model Detailsmentioning

confidence: 99%

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Pursuing colloidal diamonds

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Section: Model Detailsmentioning

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Section: Model Detailsmentioning

confidence: 99%

Pursuing colloidal diamonds

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“…The off-lattice models are much more demanding on computational resources and, as a rule, slowly converge to the equilibrium state. Over the past two decades, the off-lattice models of various levels of coarse-graining have been being used to describe the adsorption layers of functional organic molecules. − Continuous models of SMONs are much less common. In a recent work, Baran had studied how the metal/ligand ratio and size of the coordinating metal center affect the self-assembly of SMONs containing linear linker molecules.…”

Section: Introductionmentioning

confidence: 99%

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

2023

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An off-lattice model of self-assembling surface-confined metal–organic nanostructures (SMONs) comprising tripod molecules has been developed. The model considers the directionality and saturability of coordination bonding. To parametrize the model, density functional theory methods have been used. Self-assembly of the SMONs has been simulated with Metropolis Monte Carlo method in the canonical ensemble. In this paper, we investigate how the directionality of metal–linker bonding and the linker/metal ratio affect the self-assembly of SMONs containing metal centers with different coordination numbers: M(II), M(III), and M(IV). The directionality of coordination bonding is determined by the functional group of the linker molecule and is defined in the model as the angular diameter of the interaction shell. Regardless of the preferred coordination number of the metal center, even a small change in the angular diameter significantly affects the structure of the SMONs. Depending on the angular diameter and composition of the metal–organic layer, various structures can appear. Using our model, we have simulated the self-assembly of the random porous (or defected honeycomb) and triangular structures, the set of hexagonal phases, amorphous structures of different densities, and metal–organic chains. Relative thermal stabilities of clusters of the main structures have been studied. The model reproduces correctly the main SMONs observed by scanning tunneling microscopy.

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“…The simulation details can be found in the Methods and Supporting Note 5. This technique was revealed previously to be very effective in predicting various one-component molecular architectures on surfaces. , Here, we built a coarse-grained MD model of the adsorbed overlayer comprising molecules A and B . In this model, the driving forces for the formation of network structures were directional interactions between terminal functional groups of the arms of the contributing tectons so that our experimental observations were reproduced as shown in Figure .…”

Section: Resultsmentioning

confidence: 99%

Order–Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design

Lu,

Nieckarz,

Jiang

et al. 2023

ACS Nano

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Materials with disordered structures may exhibit interesting properties. Metal−organic frameworks (MOFs) are a class of hybrid materials composed of metal nodes and coordinating organic linkers. Recently, there has been growing interest in MOFs with structural disorder and the investigations of amorphous structures on surfaces. Herein, we demonstrate a bottom-up method to construct disordered molecular networks on metal surfaces by selecting two organic molecule linkers with the same symmetry but different sizes for preparing twocomponent samples with different stoichiometric ratios. The amorphous networks are directly imaged by scanning tunneling microscopy under ultrahigh vacuum with a submolecular resolution, allowing us to quantify its degree of disorder and other structural properties. Furthermore, we resort to molecular dynamics simulations to understand the formation of the amorphous metal−organic networks. The results may advance our understanding of the mechanism of formation of monolayer molecular networks with structural disorders, facilitating the design and exploration of amorphous MOF materials with intriguing properties.

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Variation of interaction zone size for the target design of 2D supramolecular networks

Abstract: In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

Cited by 4 publications

References 39 publications

Pursuing colloidal diamonds

Pursuing colloidal diamonds

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

Order–Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design

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