Self-organization of monodentate organic molecules on a solid surface — A Monte Carlo and transfer-matrix study

Akimenko, S. S.; Горбунов, В. А.; Myshlyavtsev, A. V.; Fefelov, V. F.

doi:10.1016/j.susc.2015.05.001

Cited by 13 publications

(15 citation statements)

References 43 publications

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“…In the proposed lattice gas model (Akimenko et al 2015), a molecule adsorb on one site of a square lattice. The adsorbed molecules have a cross-like form (C 4 -axis) with one attractive arm, due to the presence of a functional group.…”

Section: Model and Methods Of Simulationmentioning

confidence: 99%

“…Over the years, simple and more sophisticated statistical lattice gas models are also used to study the adsorption overlayers consisted of the functional organic molecules (Akimenko et al 2015;Gambra 2012;Buzano et al 2004;Gorbunov et al 2013;Misiūnas and Tornau 2012;Patrykiejew and Pizio 1999;Š im_ enas and Tornau 2014;Szabelski et al 2013;Szabelski and Kasperski 2011). Apparently, this is the most appropriate way to simulate such complicated adsorption systems, since the characteristic length and time scales of the considered phenomena are beyond the limits of DFT and molecular dynamics calculations.…”

Section: Introductionmentioning

confidence: 99%

“…Recently (Akimenko et al 2015), we proposed a simple lattice gas model of adsorption of cross-shaped monodentate organic molecules on a solid surface in terms of pair directional interactions (e.g. hydrogen bonding).…”

Section: Introductionmentioning

confidence: 99%

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Adsorption thermodynamics of cross-shaped molecules with one attractive arm on random heterogeneous square lattice

2015

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Understanding the forces governing the arrangement of organic molecules on the solid surface is the key to control and creation of self-assembled organic nanostructures. In this paper we use the simple lattice gas model and grand canonical Monte Carlo method to demonstrate how the random surface heterogeneity affects both structural and thermodynamic properties of the adsorption overlayer of cross-shaped molecules with one attractive arm. The simulated results show that phase behavior of the adlayer on the random heterogeneous surface characterized by small energy difference between adsorption on the ''weak'' and ''strong'' sites and/or low concentration of the ''strong'' sites (0.1 and less) can be described as the hierarchical self-assembly process. On the other hand, the simulations performed for the system with large energy difference between adsorption on the ''weak'' and ''strong'' sites revealed that the stable phases appearing on the surface at coverage close to 0.5 and higher are the balance products of the ''adsorbate-adsorbate'' and ''adsorbate-substrate'' interactions.

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Section: Model and Methods Of Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adsorption thermodynamics of cross-shaped molecules with one attractive arm on random heterogeneous square lattice

2015

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“…It is important to stress that on the homogeneous surface and on the surface with a random distribution of the strong and weak sites at a similar set of intermolecular interactions only three ordered phases appear in the adsorption layer. 49,80 Namely, they are chess board-like, zigzag and closepacked phases, consisting of dimers of the adsorbed molecules stabilized with hydrogen bonding. Thus, an anisotropic distribution of the strong and weak adsorption sites leads to a considerable complication of the phase behavior.…”

Section: Effect Of Surface Heterogeneity/anisotropymentioning

confidence: 99%

“…As a result, the hierarchical nature of the self-assembly process inherent for the adsorption layer of mono-functional organic molecules on a homogeneous surface is preserved. 49 This means that paired forms of the adsorbed molecules stabilized with an attractive interaction between their functional groups appear at low surface coverages. Further, they act as building blocks for more complicated structures appearing at higher surface coverages.…”

Section: Structure Of Thermodynamically Stable Phases and Phase Diagramsmentioning

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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SuSMoST: Surface Science Modeling and Simulation Toolkit

et al. 2020

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We present to the scientific community the Surface Science Modeling and Simulation Toolkit (SuSMoST), which includes a number of utilities and implementations of statistical physics algorithms and models. With SuSMoST it is possible to predict or explain the structure and thermodynamic properties of adsorption layers. SuSMoST automatically builds formal graph and tensor-network models based on atomic description of adsorption complexes and helps to do ab initio calculations of interactions between adsorbed species. Using methods of various nature SuSMoST generates representative samples of adsorption layers and computes its thermodynamic quantities such as mean energy, coverage, density, and heat capacity. From these data one can plot phase diagrams of adsorption systems, assess thermal stability of self-assembled structures, simulate thermal desorption spectra, and so forth.

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Self-organization of monodentate organic molecules on a solid surface — A Monte Carlo and transfer-matrix study

Cited by 13 publications

References 43 publications

Adsorption thermodynamics of cross-shaped molecules with one attractive arm on random heterogeneous square lattice

Adsorption thermodynamics of cross-shaped molecules with one attractive arm on random heterogeneous square lattice

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

SuSMoST: Surface Science Modeling and Simulation Toolkit

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