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Theoretical study of the effect of spin-selective adsorption of water molecules on MgO surface

โœ Scribed by V. Yu. Lazebnykh; A. S. Mysovskii; L. N. Sinitsa

Book ID
110176108
Publisher
SP MAIK Nauka/Interperiodica
Year
2009
Tongue
English
Weight
225 KB
Volume
107
Category
Article
ISSN
0030-400X

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Ab initio and semiempirical calculations have been performed on an ## ลฝ . ลฝ . MgO cluster model in order to study the effects of water coverage on pure MgO 100 16 surfaces. The geometries of various adsorbed water molecules have been optimized and the binding energies, charge transfer, and prefer