V. F. Fefelov

Devil’s staircase behavior of a dimer adsorption model

We have constructed the simple two-dimensional adsorption model with short range non-competing interactions which demonstrates devil’s staircase of phase transitions. The main factor which leads to the appearance of infinite amount of ordered structures in our model is two competing forms of adsorption. The ground state properties of the model have been analyzed.

Monte Carlo study of adsorption of additive gas mixture

AbstractThe monolayer adsorption of binary gas mixture on a square lattice has been investigated through grand canonical Monte Carlo method and transfer matrix technique. Repulsive and attractive lateral interactions have been introduced between the adsorbed particles for one component of the gas mixture and for another, respectively, at the same time the particles of different components of the gas mixture have not interacted. The model has been studied in the ground state and at finite temperatures. Interesting features of the phase behavior of the gas mixture adlayer were observed and discussed. The model shows that a simultaneous increasing of the chemical potentials of both gas components can lead to displacing of particles of one component on the surfaces by particles of another component.

Effect of nonmonotonic changing of surface coverage in multisite adsorption models with possibility of different orientations of molecules with respect to solid surface

The reasons for nonmonotonous changing of surface coverage as function of chemical potential in the multisite adsorption models (with allowance for the possibility that molecules can be oriented in a different manner with respect to the solid surface) are revealed in this work. It is demonstrated that this behavior of the surface coverage as function of chemical potential is determined by either the sequence of ordered structures being formed or by the emergence of a stable interface between the ordered phases at temperatures above the tricritical point.

The simulation of the adsorption of unsaturated cyclic hydrocarbons on the (001)-2 × 1 reconstructed silicon surface by the Monte Carlo and transfer-matrix methods

A model of the adsorption of cyclic unsaturated molecules on the Si(001)-2 × 1 reconstructed surface was developed for the example of 1,4-cyclohexadiene, which can be differently adsorbed on surface adsorption centers. Calculations were performed for a grand canonical ensemble by the Monte Carlo and transfer matrix methods. The structure of the ordered phases formed and the conditions of their appearance were studied in detail. It was shown that the suggested model reproduced all the qualitative special features of the system studied and similar systems.

Statistical Thermodynamics of Lattice Gas Models of Multisite Adsorption

The lattice models naturally arise in different fields of physics, chemistry and other sciences. First, it is physics of the solid state and physicochemistry of the surface. Among the many well-known lattice models the magnetic, alloys, liquid mixture, adsorption models are usually mentioned. The lattice models can be both classical and quantum. In this chapter only the classical lattice models focusing on models arising in physicochemistry of the surface will be considered. For the beginning let’s give the most common formal definition of the classical lattice model.