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Theoretical study of water coverage on MgO surfaces

✍ Scribed by A. L. Almeida; J. B. L. Martins; C. A. Taft; E. Longo; W. A. Lester Jr.

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
386 KB
Volume
71
Category
Article
ISSN
0020-7608

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✦ Synopsis

Ab initio and semiempirical calculations have been performed on an

Ε½

. Ε½ . 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 preferential sites of interaction analyzed. We have used Mulliken and natural bond population analysis methods in order to analyze charge distributions and the direction of charge transfer processes. We have also investigated the effects of low and high coverage on energy gaps, density of states, Ε½ . self-consistent field SCF orbital energies, and stretching frequencies.

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## Abstract The adsorption of small amounts of alkali metal atoms (Li, Na, K, Rb, and Cs) on the surface of MgO powders and thin films has been studied by means of EPR spectroscopy and DFT calculations. From a comparison of the measured and computed __g__ values and hyperfine coupling constants (hf