Title: Quantum Chemistry Modeling of Luminescence Kinetics of Ag Nanoclusters Dispersed in Glass Host
Authors: Shestakov, Mikhail
Cuong, Ngo T
Tikhomirov, Victor
Nguyen, Minh
Chibotaru, Liviu ×
Moshchalkov, Victor #
Issue Date: 2013
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry C vol:117 issue:15 pages:7796-7800
Abstract: CASSCF/CASPT2/RASSI quantum chemistry methods have been applied for the first time to model/compute kinetics of luminescence of Ag nanoclusters dispersed within the bulk of oxyfluoride glass. Namely the Ag42+ 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 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.
ISSN: 1932-7447
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Solid State Physics and Magnetism Section
× corresponding author
# (joint) last author

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