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J Chem Phys. 2012 May 7;136(17):174108. doi: 10.1063/1.4707709.

Experiment and theoretical modeling of the luminescence of silver nanoclusters dispersed in oxyfluoride glass.

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  • 1Department of Chemistry, Katholieke Universiteit Leuven, B-3001 Leuven, Belgium.


Density functional theory (DFT) and complete active space perturbation theory (CASPT2) have been applied for modeling the configuration, charge, energy states, and spin of luminescent Ag nanoclusters dispersed within the bulk of oxyfluoride glass host. The excitation spectra of luminescence of the Ag nanoclusters have been measured and simulated by means of the DFT and CASPT2. Electron spin resonance spectra have been recorded and suggest diamagnetic state of Ag nanoclusters. The silver nanoclusters have been argued to consist mostly of pairs of Ag(2) (+) dimers, or Ag(4) (2+) tetramers, with different extent of distortion along the tetramer diagonal. The sites for the Ag nanoclusters have been suggested where the pairs of Ag ions substitute onto metal and hole cation sites and are surrounded by fluorine ions within a fluorite-type lattice.

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