Modeling the Self-Assembly of Nano Objects: Applications to Supramolecular Organic Monolayers Adsorbed on Metal Surfaces

Roussel, Thomas J.; Vega, Lourdes F.

doi:10.1021/ct3011248

Cited by 25 publications

(24 citation statements)

References 61 publications

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“…We also note a promising methodology combining kinetic and thermodynamic properties that is able to simulate the entire molecular self-assembling process and is termed self-assembly of nano-objects (SANO). 391 Based on a 2D Ag (111). Recently, the self-assembly of DIP at RT on different reconstructions of the Au (111) surface was reported, emphasizing the complex role of the driving force (either cooperative or competitive) in producing long-range ordered domains and surface-induced chirality consistent with experimental STM results.…”

Section: Towards Predicting Bicomponent Self-assembly: Simulationssupporting

confidence: 57%

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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Section: Towards Predicting Bicomponent Self-assembly: Simulationssupporting

confidence: 57%

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

et al. 2017

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“…The movements introduced in the MC simulations are translation, rotation or translation plus rotation of molecules. 8 As usual, each MC cycle requires the evaluation of the potential energy of the system, which is computationally very expensive. In our MC simulations, the potential energy of the system is derived from the (tri-)linear interpolation of the precalculated molecule-molecule (V MM ) and molecule-substrate (V MS ) potential energies.…”

Section: Discussionmentioning

confidence: 99%

“…This approximation is essential in the SANO methodology. 8 It improves the computational efficiency by a factor of 10 4 (or more) while keeping the atomistic description of the system and the desired accuracy for the potential energies. It allows performing standard Monte Carlo (MC) simulations on a two-dimensional large periodic box containing (n Â m) integer numbers of unit cells of the substrate.…”

Section: Discussionmentioning

confidence: 99%

Predicting supramolecular self-assembly on reconstructed metal surfaces

et al. 2014

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The prediction of supramolecular self-assembly onto solid surfaces is still challenging in many situations of interest for nanoscience. In particular, no previous simulation approach has been capable to simulate large self-assembly patterns of organic molecules over reconstructed surfaces (which have periodicities over large distances) due to the large number of surface atoms and adsorbing molecules involved. Using a novel simulation technique, we report here large scale simulations of the self-assembly patterns of an organic molecule (DIP) over different reconstructions of the Au(111) surface. We show that on particular reconstructions, the molecule-molecule interactions are enhanced in a way that long-range order is promoted. Also, the presence of a distortion in a reconstructed surface pattern not only induces the presence of long-range order but also is able to drive the organization of DIP into two coexisting homochiral domains, in quantitative agreement with STM experiments. On the other hand, only short range order is obtained in other reconstructions of the Au(111) surface. The simulation strategy opens interesting perspectives to tune the supramolecular structure by simulation design and surface engineering if choosing the right molecular building blocks and stabilising the chosen reconstruction pattern.

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“…The adsorption of organic molecules with different amounts of functional groups and the symmetry of their arrangement were investigated. 17,[42][43][44][45][46][47][48][49][50][51][52] Phase transitions, their order and universality class have been analyzed for the simplest models. [53][54][55][56][57] In this work, using a simple lattice gas model we study the features of the self-assembly in adsorption layers where both ''adsorbate-adsorbate'' and ''adsorbate-adsorbent'' interactions are anisotropic.…”

Section: Introductionmentioning

confidence: 99%

Cross-impact of surface and interaction anisotropy in the self-assembly of organic adsorption monolayers: a Monte Carlo and transfer-matrix study

Горбунов

Akimenko

Myshlyavtsev

2017

Phys. Chem. Chem. Phys.

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abUsing a simple lattice gas model we study the features of self-assembly in adsorption layers where both ''molecule-surface'' and ''molecule-molecule'' interactions are anisotropic. Based on the example of adsorption layers of mono-functional organic molecules on the heterogeneous surface with strip-like topography, we have revealed plenty of possible self-assembled structures in this simple system, such as discrete, linear, zigzag, chess board-like, two-dimensional porous and close-packed patterns. However, the phase behavior of the adsorption layer is much richer, if the interactions between functional and non-functional parts of adjacent adsorbed molecules have comparable strength and opposite signs. It is demonstrated that filling of the strips composed of relatively ''strong'' adsorption sites with the increase of chemical potential can be non-monotonic. This effect is associated with surface anisotropy and results from the changing of the driving force of the self-assembly process -interactions between the adsorbed molecule and the surface dominate at low surface coverages, but intermolecular forces prevail at higher ones. Additionally, when the width of the strip composed of ''strong'' adsorption sites is two or more times greater than that of the adsorbed molecule, a local assembly of the ordered phases on the ''strong'' adsorption sites is observed. Our results suggest strategies for controlling the self-assembly in experiments involving mono-functional organic molecules on a strip-like heterogeneous surface.

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Modeling the Self-Assembly of Nano Objects: Applications to Supramolecular Organic Monolayers Adsorbed on Metal Surfaces

Cited by 25 publications

References 61 publications

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

Predicting supramolecular self-assembly on reconstructed metal surfaces

Cross-impact of surface and interaction anisotropy in the self-assembly of organic adsorption monolayers: a Monte Carlo and transfer-matrix study

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