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- W2024583490 abstract "An interionic force field computer program was used to calculate the formation and activation energy of Schottky defects in MgO and of the ion adsorption energy at MgO. The program is based on a modified Born-Mayer repulsion and on coulombic and induced dipole-dipole interactions. The ion potentials are characterized by individual parameters fitted to f.c.c. oxides, sulphides, selenides and tellurides of alkaline earths. Calculated lattice energies and distances of these substances deviate from experimental values by a few per cent. Additionally the energy and configuration of adsorbed Na+ and Mg2+ ions at the relaxable and polarizable MgO (001) surface were investigated and compared with data obtainable by an Ewald summation of coulombic interactions with fixed crystal ions. From the difference it is concluded that strong local surface distortion of adsorbing ions prevents the application of the Ewald summation in the desired simulation procedures concerning adsorption phenomena at MgO. However, an application seems to become possible with adsorption of monovalent ions and molecules at more strongly bound oxides." @default.
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- W2024583490 date "1989-02-01" @default.
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- W2024583490 title "Force field simulation of defect formation and migration in and of ion adsorption at MgO" @default.
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- W2024583490 doi "https://doi.org/10.1016/0257-8972(89)90121-7" @default.
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