Geodesic
Modeling of water adsorption process on crystal surfaces
Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 2 (2011), pp. 67-75
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The method of crystal surface layer modeling with clusters consisting of a finite number of atoms was developed with use Gaussian-03 program package. Interaction between a molecule of water and MgO crystal and ZnO crystal surface was analysed. Density functional theory B3LYP method was used to perform calculations in the 6-31G basis for various cluster models. It was revealed that hydrogen bonding between hydrogen atom of the water molecule and oxygen atom of the crystal (surface) is the most energy-optimal for MgO crystal. There was no such effect observed regarding ZnO crystal, which confirms its hydrophobic character. The values of internuclear distances, atomic charges, adsorption energies and vibrational frequencies for the examined systems have been calculated and are listed in the paper. The calculations were performed in concurrent mode on the high-performance computer system of Saint-Petersburg State University Faculty of Applied Mathematics and Control Processes.
Keywords: quantum chemistry, B3LYP, parallel computing, crystal surface
Mots-clés : adsorption. 
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A. V. Raik; M. E. Bedrina. Modeling of water adsorption process on crystal surfaces. Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 2 (2011), pp. 67-75. http://geodesic.mathdoc.fr/item/VSPUI_2011_2_a6/

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