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The electronic structure of alkali metal oxides

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Abstract

Crystalline phase total energies, band structures, the distributions of the total and partial densities of electron states, and atomic charges were calculated for lithium, sodium, and potassium oxides, peroxides, superoxides, and ozonides using the CRYSTAL 06 and GAMESS packages in the B3LYP parameterization. For the molecular phases, the geometry was optimized and molecular orbital energies calculated. The results obtained for metal oxides were compared with the experimental photoelectron spectroscopy data and used to analyze their formation and thermal decomposition.

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Authors and Affiliations

  1. Kemerovo State University, ul Krasnaya 6, Kemerovo, 650043, Russia

    Yu. N. Zhuravlev, N. G. Kravchenko & O. S. Obolonskaya

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  1. Yu. N. Zhuravlev
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  2. N. G. Kravchenko
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  3. O. S. Obolonskaya
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Correspondence to Yu. N. Zhuravlev.

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Original Russian Text © Yu.N. Zhuravlev, N.G. Kravchenko, O.S. Obolonskaya, 2010, published in Khimicheskaya Fizika, 2010, Vol. 29, No. 1, pp. 11–19.

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Zhuravlev, Y.N., Kravchenko, N.G. & Obolonskaya, O.S. The electronic structure of alkali metal oxides. Russ. J. Phys. Chem. B 4, 20–28 (2010). https://doi.org/10.1134/S1990793110010045

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