Simulation of Oxygen Atom Adsorption on an Al₂O₃ Surface by the Density Functional Method / Kovalev V.L., Krupnov A.A., Pogosbekyan M.Yu., Sukhanov L.P. // Vestnik Moskovskogo Universiteta. Seriya 1. Matematika. Mekhanika. 2010. ? 4. P. 58-62 [Moscow Univ. Mech. Bulletin. Vol. 65, No 4, 2010. P. 85-89].

Several cluster models of oxygen atom adsorption on an Al₂O₃ surface are constructed on the basis of the density functional method. The performed quantum mechanical computations allow one to reveal a number of important features of the potential energy surface to describe the heterogeneous catalytic processes with the use of molecular dynamics methods. The heterogeneous recombination of oxygen atoms is simulated according to the Eley-Rideal mechanism. It is shown that the potential energy surface should be used with consideration of the internal relaxation of surface monolayers to correctly describe the process under study.

Key words: adsorption cluster models, density functional theory, molecular dynamics, heterogeneous recombination, heat-shield coatings.