Dimer physisorption on heterogeneous substrates

Ramírez-Pastor, A. J.; Nazzarro, M.; Riccardo, J. L.; Zgrablich, G.

doi:10.1016/0039-6028(95)00665-6

Cited by 47 publications

(51 citation statements)

References 16 publications

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“…Specifically, we assume that the energy of interaction between adjacent segments of a pair of molecules is characterized by the parameter e expressed in kT units. The simulations were performed with the help of the lattice gas MC method with Metropolis sampling (Romá et al 2003;Ramirez-Pastor et al 1995) which was used in our previous studies (Szabelski and Woszczyk 2012, Woszczyk and Szabelski 2013. A detailed description of this method and the simulation algorithm can be found therein.…”

Section: Simulationsmentioning

confidence: 99%

Creation of chiral adsorbed structures using external inputs: results from lattice Monte Carlo simulations

Woszczyk

Szabelski

2015

Adsorption

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Patterning of solid surfaces with organic molecules has been recognized as a promising method to create functional 2D matrices with tunable structure and properties. In this work we use the lattice Monte Carlo simulations to study chiral pattern formation in adsorbed systems comprising simple molecular building blocks differing in shape. To that end we consider five-membered rigid isomers whose composite segments can occupy vertices of a triangular lattice and interact with short-range (nearest neighbors) forces. Our main focus is on those molecules which are prochiral, that is they can adopt mirror-image planar configurations when adsorbed. Moreover, the effect of orientational in-plane confinement of the molecules, which reflects their coupling with an external directional field, on the structure formation and chiral resolution in 2D is explored. The obtained results demonstrate that the confinement imposed on the surface enantiomers can induce their resolution and formation of extended homochiral domains. However, it is also shown that for certain molecular shapes the confinement can produce mixed racemic crystals instead of the homochiral assemblies. The insights from our simulation studies can be helpful in preliminary screening of molecular libraries to select optimal building blocks able to self-assembly into chiral 2D patterns with predefined architecture.

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Section: Simulationsmentioning

confidence: 99%

Creation of chiral adsorbed structures using external inputs: results from lattice Monte Carlo simulations

Woszczyk

Szabelski

2015

Adsorption

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“…Similar calculations were performed for the adsorption of homonuclear dimers on heterogeneous surfaces [1,10,[76][77][78][79]. In the case where the surface is represented by heterogeneous clusters of active sites of one kind and another, the approximate solution is relatively simple (the solution for multisite adsorption on a homogeneous surface can be used).…”

Section: The Models Of Dimer and K-mer Adsorptionmentioning

confidence: 98%

“…The findings in the study of dimers adsorption on heterogeneous surfaces with a sufficient degree of accuracy can be extended to the adsorption systems of k-mers [10,78,79]. However, as was shown in ref.…”

Section: The Models Of Dimer and K-mer Adsorptionmentioning

confidence: 99%

“…Later on the basis of this approximation Rudzinski and Everett [1] obtained a solution for a model with continuous distribution of adsorption energy on the surface. However, the usable area of this and other approximations [78] is limited. For example, in [77], the authors investigated an analytical approximation by Monte Carlo method to describe the adsorption of homonuclear dimers on heterogeneous surfaces, created randomly (random heterogeneous surface).…”

Section: The Models Of Dimer and K-mer Adsorptionmentioning

confidence: 99%

See 1 more Smart Citation

Statistical Thermodynamics of Lattice Gas Models of Multisite Adsorption

Fefelov¹,

Горбунов²,

Myshlyavtsev³

et al. 2012

Thermodynamics - Fundamentals and Its Application in Science

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“…The other concept of surface topography assumes that sites of different energies are completely randomly distributed over surface. Both of these models may be treated as limiting cases of a more general model involving partial correlation between probabilities of finding sites of given energies at a certain distance (18).…”

Section: Introductionmentioning

confidence: 99%