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Cavignac, T., Latouche, C. & Jobic, S. (2022) A Theoretical Discussion on the Stability of (O-2)-and (S-2)-Species inKCl and KBr Salts: Luminescence Spectra and Defect Energy Formation. J. Phys. Chem. C, 126 6060–6064. 
Added by: Richard Baschera (2022-05-12 12:35:05)   Last edited by: Richard Baschera (2022-05-12 12:38:54)
Type de référence: Article
DOI: 10.1021/acs.jpcc.2c00314
Numéro d'identification (ISBN etc.): 1932-7447
Clé BibTeX: Cavignac2022
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Catégories: MIOPS
Créateurs: Cavignac, Jobic, Latouche
Collection: J. Phys. Chem. C
Consultations : 3/135
Indice de consultation : 15%
Indice de popularité : 3.75%
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In this article, we unambiguously demonstrate from first-principles calculations that superoxide (O2)− and supersulfide (S2)− anions play the role of luminescence centers in chalcogen-doped potassium halides. Calculations fully account for emissions peaking at about 530 nm in KCl:O, 545 nm in KBr:O, 620 and 492 nm in KCl:S, and 635 and 508 nm in KBr:S and confirm assertions proposed at the very first time in the 1960s. Indeed, the experimental emission spectra of KCl:O, KBr:O, KCl:S, and KBr:S in the visible range are confidently reproduced via quantum calculations using vibronic coupling and considering isolated (Q2)− (Q = O, S) molecular species in vacuum. Moreover, the stability of single-charged O2 and S2 dimers in the KCl host lattice is definitely established from defect formation energy calculations.
Publisher: American Chemical Society
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