TY - JOUR A1 - Bonačić-Koutecký, Vlasta A1 - Pittner, Jiřı́ A1 - Pou-Amérigo, Rosendo A1 - Hartmann, Michael T1 - Ab-initio study of structural and optical properties of nonstoichiometric alkalimetal- oxides JF - Zeitschrift für Physik D N2 - 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). KW - Inorganic Chemistry KW - Physical chemistry Y1 - 1997 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0298-opus4-5748 VL - 40 IS - 1 SP - 445 EP - 447 ER -