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Computer modeling of the local structure, mixing properties, and stability of solid solutions of alkaline-earth metal oxides

✍ Scribed by V. S. Urusov; T. G. Petrova; N. N. Eremin

Book ID
111438032
Publisher
SP MAIK Nauka/Interperiodica
Year
2008
Tongue
English
Weight
266 KB
Volume
53
Category
Article
ISSN
1063-7745

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✍ Markus KΓΆnigstein; C.Richard A Catlow πŸ“‚ Article πŸ“… 1998 πŸ› Elsevier Science 🌐 English βš– 416 KB

We report a detailed computationally study of the stability of the alkaline earth metal peroxides MO 2 (M ‫؍‬ Ba, Sr, Ca, Mg, Be) with respect to decomposition into the corresponding oxides MO and molecular oxygen using Hartree-Fock and density functional theory (DFT) techniques. A comparison betwee