Simulation of chemical bonds formation during adsorption
The article describes main mathematical approaches to the description of interatomic interactions: quantum-mechanical methods, molecular dynamics methods based on empirical potentials and molecular dynamics methods based on approximation of tight-binding. Merits and demerits of the considered approaches are given. Theoretical part presents the mathematical apparatus for approximate calculation of the wave equation of the atom on the basis of the Hamiltonian and the theory of tight-binding. A correcting algorithm of calculation of kinematic characteristics is used for modeling movements of the interacting atoms. The authors consider two methodological stages: settlement on which initial conditions are set and levels of energy barriers of possible chemical reactions, and model stage where the assessment of forces of interatomic interaction is made are defined. A specific feature of modeling is in combination of the methods of molecular dynamics with approximation of tight-binding. The advantage of such approach is in significant increase of the size of the system without considerable loss of calculation accuracy. The methodology is demonstrated by an example of chemical bonds formation at adsorption.
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