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Моделирование образования химических связей при адсорбции
11
Simulation of chemical bonds formation
during adsorption
© M.B. Loginova, K.V. Maramygin, A.V. Ponomarev,
S.V. Rusinov, I.O. Sakovich
Bauman Moscow State Technical University, Kaluga Branch, Kaluga, 248000, Russia
The article describes main mathematical approaches to the description of interatomic in-
teractions: quantum-mechanical methods, molecular dynamics methods based on empirical
potentials and molecular dynamics methods based on approximation of tight-binding. Mer-
its 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 cal-
culation of kinematic characteristics is used for modeling movements of the interacting
atoms. The authors consider two methodological stages: settlement on which initial condi-
tions 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 approxi-
mation 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.
Keywords:
computer simulation, molecular dynamics methods, tight-binding approxima-
tion, heterogeneous systems
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