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Ab-initio study of structural and optical properties of nonstoichiometric alkalimetal- oxides

Abstract

Structural and optical properties of nonstoichiometric LinO and NanO (n = 3, 4) clusters containing one and two excess electrons are studied using ab-initio methods accounting for electron correlation. We show that calculated absorption patterns are excellent fingerprints of structural and bonding properties. The optical response of Li4O and Na4O clusters with the most stable tetrahedral type structures is characterized by a common feature, that is the appearance of a dominant intense transition in infrared regime although excess of electrons are not localized, as it is the case for small alkali-halide clusters, with cuboid corner vacancy (surface F-center in finite systems).

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Correspondence to V. Bonačić-Koutecký.

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Bonačić-Koutecký, V., Pittner, J., Pou-Amérigo, R. et al. Ab-initio study of structural and optical properties of nonstoichiometric alkalimetal- oxides. Z Phys D - Atoms, Molecules and Clusters 40, 445–447 (1997). https://doi.org/10.1007/s004600050248

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PACS

  • 31.15.A
  • 36.40.M
  • 42.25.B