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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E. C. Honea, M. L. Homer and R. L. Whetten, Phys. Rev. B 47, 7480 (1993)
S. Pollack, C. R. C. Wang and M. M. Kappes, Chem. Phys. Lett. 175, 209 (1990)
P. Labastie, J. M. L’Hermite, Ph. Poncharai and M. Sence, J. Chem. Phys. 103, 6362 (1995)
G. Rajagopal, R. N. Barnett and U. Landman, Phys. Rev. Lett. 67, 727 (1991); b) H. Häkkinen, R. N. Barnett and U. Landman, Chem. Phys. Lett. 232, 79 (1995)
V. Bonačić-Koutecký, C. Fuchs, J. Gaus, J. Pittner and J. Koutecký, Z. Phys. D 26, 192 (1993); b) V. Bonačić-Koutecký, J. Pittner, and J. Koutecký, Chem. Physics in press (1996); c) V. Bonačić-Koutecký, J. Pittner, and J. Koutecký, Z. Phys. D, ISSPIC 8 (1996)
C. Ochsenfeld and R. Ahlrichs, J. Chem. Phys. 101, 5977 (1994); b) C. Ochsenfeld, J. Gauss, R. Ahlrichs, J. Chem. Phys. 103, 7401 (1995)
G. Durand, P. Duplaa, and F. Spiegelmann, Z. Phys. D, ISSPIC 8 (1996)
H. G. Limberger and T. P. Martin, J. Chem. Phys., 90 2979 (1989)
C. Bréchignac, Ph. Cahuzac, M. de Frutos and P. Garnier (private communication)
M. Kappes (private communication)
V. Bonačić-Koutecký and R. Pou-Amérigo, Chem. Phys. Lett.
V. Bonačić-Koutecký, J. Pittner, C. Fuchs, P. Fantucci, M. F. Guest and J. Koutecký, Chem. Phys. 104 1427 (1996)
C. Fuchs, V. Bonačić-Koutecký, and J. Koutecký, J. Chem. Phys., 98, 3121 (1993)
M. Gutowski and J. Simons, J. Phys. Chem. 98, 8326 (1994)
E. Rehm, A. I. Boldyrev, and P. v. R. Schleyer, Inorg. Chem. 31, 4834 (1992); b) V. G. Zakrzewski, W. v. Niessen, A. I. Boldyrev, and P. v. R. Schleyer, Chem. Phys. Lett. 197, 195 (1992)
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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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DOI: https://doi.org/10.1007/s004600050248