Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. II. Electronic structure and photoluminescence spectra

The Journal of Chemical Physics
Florian Göltl, Jürgen Hafner

Abstract

The influence of the choice of the exchange-correlation functional (semilocal gradient corrected or hybrid functionals) on the electronic properties of metal-exchanged zeolites has been investigated for Cu- and Co-exchanged chabazite. The admixture of exact exchange in hybrid functionals increases the fundamental gap of purely siliceous chabazite, leading to better agreement with experiment and many-body perturbation theory for close-packed SiO(2) polymorphs where detailed experimental information is available. For the metal-exchanged chabazite the increased exchange splitting strongly influences the position of the cation states relative to the framework bands-in general, gradient-corrected functionals locate the occupied cation states close to the valence-band maximum of the framework, while hybrid functionals shift the occupied cation states to larger binding energies and the empty states to higher energies within the fundamental gap. The photoluminescence spectra have been analyzed using fixed-moment total-energy calculations for excited spin states in structurally relaxed and frozen geometries. The geometrical relaxation of the excited states leads to large differences in excitation and emission energies which are more pro...Continue Reading

References

Oct 15, 1986·Physical Review. B, Condensed Matter·M S Hybertsen, S G Louie
Apr 15, 1991·Physical Review. B, Condensed Matter·Y Wang, J P Perdew
Nov 15, 1991·Physical Review. B, Condensed Matter·Y n Xu, W Y Ching
Nov 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 19, 2003·Journal of the American Chemical Society·Marijke H GroothaertRobert A Schoonheydt
May 6, 2006·The Journal of Chemical Physics·J PaierJ G Angyán
Dec 21, 2006·The Journal of Chemical Physics·Aliaksandr V KrukauGustavo E Scuseria
Apr 13, 2010·Inorganic Chemistry·Pieter J SmeetsRobert A Schoonheydt
Dec 1, 2010·Chemical Communications : Chem Comm·Satu T KorhonenAndrew M Beale
Feb 25, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·W TangG Henkelman

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Citations

Apr 14, 2016·Journal of the American Chemical Society·Christopher PaolucciWilliam F Schneider
Sep 24, 2014·Physical Chemistry Chemical Physics : PCCP·Kinga Góra-MarekEwa Broclawik
Jan 14, 2016·Physical Chemistry Chemical Physics : PCCP·Adam StępniewskiEwa Broclawik
Apr 30, 2015·Physical Chemistry Chemical Physics : PCCP·Paweł Kozyra, Witold Piskorz
Dec 8, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Douglas W CrandellMu-Hyun Baik
Dec 23, 2020·Chemical Reviews·Benjamin W J ChenManos Mavrikakis

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