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.
Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium / L. Bertini, P. Ghigna, M. Scavini, F. Cargnoni. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 5:7(2003 Apr 01), pp. 1451-1456.
Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium
M. ScaviniPenultimo
;F. CargnoniUltimo
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.Pubblicazioni consigliate
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