Quantum Chemistry Modeling of Luminescence Kinetics of Ag Nanoclusters Dispersed in Glass Host

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.