Role of Interaction Anisotropy in the Formation and Stability of Molecular Templates

Weber, Ulrich; Burlakov, V. M.; Perdigão, Luı́s M. A.; Fawcett, R. H. J.; Beton, Peter H.; Champness, Neil R.; Jefferson, J. H.; Briggs, G. Andrew D.; Pettifor, D. G.

doi:10.1103/physrevlett.100.156101

Cited by 69 publications

(67 citation statements)

References 31 publications

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“…Thus, although the rational design of molecules for biological and pharmaceutical applications is rather well established, only few works predict the complete self-assembly of soft materials using computational tools. 30,31,60,61 Experimental observations presented in this work for small work reflects not only self-similarity but also that the dendritic assembly occurs through a diffusion limited aggregation mechanism onto a plane (i.e. the surface substrate).…”

Section: Fractal Analysis Of Fmoc-ffff-ofm Dendritic Microarchitecturesmentioning

confidence: 72%

Hierarchical self-assembly of di-, tri- and tetraphenylalanine peptides capped with two fluorenyl functionalities: from polymorphs to dendrites

et al. 2016

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Homopeptides with 2, 3 and 4 phenylalanine (Phe) residues and capped with fluorenylmethoxycarbonyl and fluorenylmethyl ester at the N-and C-terminus, respectively, have been synthesized to examine their self-assembly capabilities.Depending on the conditions, the di-and triphenylalanine derivatives self-organize into a wide variety of stable polymorphic structures, which have been characterized: stacked braids, doughnuts-like, bundled arrays of nanotubes, corkscrew-like and spherulitic microstructures. These highly aromatic Phe-based peptides also form incipient branched dendritic microstructures, even though they are highly unstable, making their manipulation very difficult. In opposition, the tetraphenylalanine derivative spontaneously self-assemble into stable dendritic microarchitectures made of branches growing from nucleated primary frameworks. The fractal dimension of these microstructures is 1.70, which evidences self-similarity and two-dimensional diffusion controlled growth. DFT calculations at the M06L/6-31G(d) level have been carried out on model -sheets since it is the most elementary building block of Phe-based peptide polymorphs. Results indicate that the antiparallel -sheet is more stable than the parallel one, the difference between them growing with the number of Phe residues. Thus, the cooperative effects associated with the antiparallel disposition become more favorable when the number of Phe residues increases from 2 to 4, while those of the parallel disposition remained practically constant.3

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Section: Fractal Analysis Of Fmoc-ffff-ofm Dendritic Microarchitecturesmentioning

confidence: 72%

Hierarchical self-assembly of di-, tri- and tetraphenylalanine peptides capped with two fluorenyl functionalities: from polymorphs to dendrites

et al. 2016

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“…24 Alternatively, kinetic Monte Carlo (KMC) simulations have been used to study the supramolecular assembly. [27][28][29] For example, self-organized Frechet dendron's pattern observed by STM was reproduced by Monte Carlo simulations. 28 Molecular-bonding energies could be derived by comparing the KMC simulated pattern and images from STM experiments.…”

Section: Introductionmentioning

confidence: 90%

Combined scanning tunneling microscopy and kinetic Monte Carlo study on kinetics of Cu-coordinated pyridyl-porphyrin supramolecular self-assembly on a Au(111) surface

Lin

2011

Phys. Rev. B

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We have studied the kinetics of Cu-coordinated pyridyl-porphyrin supramolecular self-assembly on Au(111) using scanning tunneling microscopy (STM) through evaluating the island density variation as a function of substrate temperature and molecular deposition rate. We analyzed the experimental data using the classical nucleation theory and derived a molecular diffusion barrier of 0.68 ± 0.06 eV, a pyridyl-Cu bonding energy of 0.20 ± 0.09 eV, and a critical nucleus size of three. These results are confirmed by kinetic Monte Carlo (KMC) simulations. We also studied the postnucleation phenomena and revealed that below 373 K unstable islands (with sizes equal or smaller than the critical nucleus size) were formed upon the deposition and dissolved subsequently.

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“…294,380,381,48,102,382,322,383,384 Additionally, a notable study using KMC simulations showed that the conditions for realizing stable molecular networks of a bicomponent system are based on the ratio between the directional and isotropic coupling energies for the molecules. 385 A structural stability diagram was obtained that sets the conditions for disordered, compact and network domains according to the temperature and the strength of the H-bonding and vdW energies. This framework was validated using the melamine- triple H-bonds have been described.…”

Section: Towards Predicting Bicomponent Self-assembly: Simulationsmentioning

confidence: 99%

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

et al. 2017

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This review aims at giving the readers the basic concepts needed to understand two-dimensional bimolecular organizations at the vacuum–solid interface. The first part describes and analyzes molecules–molecules and molecules–substrates interactions. The current limitations and needs in the understanding of these forces are also detailed. Then, a critical analysis of the past and recent advances in the field is presented by discussing most of the key papers describing bicomponents self-assembly on solid surface in an ultrahigh vacuum environment. These sections are organized by considering decreasing molecule–molecule interaction strengths (i.e. starting from strong directional multiple H bonds up to weaker nondirectional bonds taking into account the increasing fundamental role played by the surface). Finally, we conclude with some research directions (predicting self-assembly, multi-components systems, and nonmetallic surfaces) and potential applications (porous networks and organic surfaces).

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Role of Interaction Anisotropy in the Formation and Stability of Molecular Templates

Cited by 69 publications

References 31 publications

Hierarchical self-assembly of di-, tri- and tetraphenylalanine peptides capped with two fluorenyl functionalities: from polymorphs to dendrites

Hierarchical self-assembly of di-, tri- and tetraphenylalanine peptides capped with two fluorenyl functionalities: from polymorphs to dendrites

Combined scanning tunneling microscopy and kinetic Monte Carlo study on kinetics of Cu-coordinated pyridyl-porphyrin supramolecular self-assembly on a Au(111) surface

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

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