Theoretical study of the polarized electronic absorption spectra of vanadium-doped zircon |
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Authors: | A NiesertM Hanrath A SiggelM Jansen K Langer |
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Institution: | a Institut für Anorganische Chemie der Universität Bonn, Gerhard-Domagk-Str. 1-3, 53121 Bonn, Germanyb Institut für Theoretische Chemie der Universität Bonn, Wegelerstr. 12, 53115 Bonn, Germanyc Institut für Anorganische Chemie der Universität Bonn, Gerhard-Domagk-Str. 1-3, 53121 Bonn, Germanyd Max-Planck-Institut für Festkörperforschung, Heisenbergstr. 1, 70569 Stuttgart, Germanye Institut für Angewandte Geowissenschaften der TU Berlin, Ernst-Reuter-Platz 1, 10587 Berlin, Germany |
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Abstract: | The polarized electronic absorption spectra of a blue vanadium-doped zircon single crystal, grown by the flux method, has been studied by quantum chemical (CI) calculations in order to determine the position of the V4+ dopant in the zircon host structure. Particularly, the excitation energies and polarizations of V4+ occupying alternate positions, either the zirconium or silicon position or the interstitial site 16g, have been considered. It is concluded that the observed electronic absorption spectra and the color of zirconblue can only be explained if the V4+ chromophore is placed on the respective interstitial position. |
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Keywords: | Zircon Vanadium doped Zirconblue Flux method Polarized electronic absorption spectroscopy (EAS) Ligand field splitting CAS MR-CI |
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