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.
|Titolo:||Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium|
SCAVINI, MARCO (Penultimo)
CARGNONI, FAUSTO (Ultimo)
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Data di pubblicazione:||1-apr-2003|
|Digital Object Identifier (DOI):||10.1039/b212020h|
|Appare nelle tipologie:||01 - Articolo su periodico|