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

Journal of Chemical Physics

Volumn 136, Issue 6, 2012, Pages 64501-

  Göltl, Florian ^a   Hafner, Jürgen ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC SPECTRUM; EMISSION ENERGIES; EMPTYSTATE; EXACT EXCHANGE; EXCHANGE SPLITTING; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; GEOMETRICAL RELAXATION; GRADIENT-CORRECTED; HYBRID FUNCTIONALS; MANY BODY PERTURBATION THEORY; PHOTOLUMINESCENCE SPECTRUM; RELAXATION EFFECT; SPIN STATE; STRUCTURE AND PROPERTIES; TOTAL-ENERGY CALCULATIONS; VALENCE-BAND MAXIMUMS;

BINDING ENERGY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; POSITIVE IONS; SILICATE MINERALS; SILICON COMPOUNDS; ZEOLITES;

PHOTOLUMINESCENCE;

EID: 85006271158     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3676409     Document Type: Article

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