Geodesic
Simulation of oxygen atom adsorption on an $\mathrm{Al}_2\mathrm{O}_3$ surface by the density functional method
Vestnik Moskovskogo universiteta. Matematika, mehanika, no. 4 (2010), pp. 58-62

Voir la notice de l'article provenant de la source Math-Net.Ru

Several cluster models of oxygen atom adsorption on the $\mathrm{Al}_2\mathrm{O}_3$ surface are constructed on the basis of the density functional theory. The performed quantum chemical calculations allow one to reveal a number of important features of the potential energy surface for the subsequent description of 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. 
@article{VMUMM_2010_4_a9,
     author = {V. L. Kovalev and A. A. Krupnov and M. Yu. Pogosbekian and L. P. Sukhanov},
     title = {Simulation of oxygen atom adsorption on an $\mathrm{Al}_2\mathrm{O}_3$ surface by the density functional method},
     journal = {Vestnik Moskovskogo universiteta. Matematika, mehanika},
     pages = {58--62},
     publisher = {mathdoc},
     number = {4},
     year = {2010},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMUMM_2010_4_a9/}
}
TY  - JOUR
AU  - V. L. Kovalev
AU  - A. A. Krupnov
AU  - M. Yu. Pogosbekian
AU  - L. P. Sukhanov
TI  - Simulation of oxygen atom adsorption on an $\mathrm{Al}_2\mathrm{O}_3$ surface by the density functional method
JO  - Vestnik Moskovskogo universiteta. Matematika, mehanika
PY  - 2010
SP  - 58
EP  - 62
IS  - 4
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/item/VMUMM_2010_4_a9/
LA  - ru
ID  - VMUMM_2010_4_a9
ER  - 
%0 Journal Article
%A V. L. Kovalev
%A A. A. Krupnov
%A M. Yu. Pogosbekian
%A L. P. Sukhanov
%T Simulation of oxygen atom adsorption on an $\mathrm{Al}_2\mathrm{O}_3$ surface by the density functional method
%J Vestnik Moskovskogo universiteta. Matematika, mehanika
%D 2010
%P 58-62
%N 4
%I mathdoc
%U http://geodesic.mathdoc.fr/item/VMUMM_2010_4_a9/
%G ru
%F VMUMM_2010_4_a9
V. L. Kovalev; A. A. Krupnov; M. Yu. Pogosbekian; L. P. Sukhanov. Simulation of oxygen atom adsorption on an $\mathrm{Al}_2\mathrm{O}_3$ surface by the density functional method. Vestnik Moskovskogo universiteta. Matematika, mehanika, no. 4 (2010), pp. 58-62. http://geodesic.mathdoc.fr/item/VMUMM_2010_4_a9/