Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 15, Pages 7796-7800Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp402503n
Keywords
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Funding
- Fonds voor Wetenschappelijk Onderzoek, FWO
- Vietnamese government
- Flemish government
- Catholic University Leuven
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CASSCF/CASPT2/RASSI quantum chemistry methods have been applied for the first time to model/compute kinetics of luminescence of Ag nanodusters dispersed within the bulk of oxyfluoride glass. Namely the Ag-4(2+) tetramers have been investigated because they are argued to be dominant Ag nanoclusters in these glasses. The experimental nano- to micro- and millisecond kinetics all have been modeled, fit, and explained using these quantum 27 chemistry methods. The configuration-coordinate energy level diagram for the Ag nanoclusters has also been calculated by the CASPT2 method, being in agreement with our previous computation by density functional theory.
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