The electronic properties of two room temperature persistent phases of germanium dioxide have been studied by means of experimental and theoretical techniques. We collected the Ge-K edge XANES spectra of these materials at the GILDA beamline of ESRF. The density of states of the two crystal phases, obtained from fully periodic Hartree-Fock and density functional calculations, is taken as the reference term to rationalise and assign the manifolds of the XANES spectra. Although this scheme requires a number of severe approximations, we obtained a good overall agreement between experiment and theory. The topological analysis of the theoretical electron density distribution in the crystals gave further information regarding the electronic properties of germanium dioxide.

Bertini, L., Ghigna, P., Scavini, M., Cargnoni, F. (2003). Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 5(7), 1451-1456 [10.1039/b212020h].

Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium

Bertini L.
Primo
;
2003

Abstract

The electronic properties of two room temperature persistent phases of germanium dioxide have been studied by means of experimental and theoretical techniques. We collected the Ge-K edge XANES spectra of these materials at the GILDA beamline of ESRF. The density of states of the two crystal phases, obtained from fully periodic Hartree-Fock and density functional calculations, is taken as the reference term to rationalise and assign the manifolds of the XANES spectra. Although this scheme requires a number of severe approximations, we obtained a good overall agreement between experiment and theory. The topological analysis of the theoretical electron density distribution in the crystals gave further information regarding the electronic properties of germanium dioxide.
Articolo in rivista - Articolo scientifico
Germanium Oxides; Density functional theory
English
2003
5
7
1451
1456
none
Bertini, L., Ghigna, P., Scavini, M., Cargnoni, F. (2003). Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 5(7), 1451-1456 [10.1039/b212020h].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/293779
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