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

Авторы: Shestakov Mikhail V., Cuong Ngo T., Tikhomirov Victor K., Nguyen Minh T., Chibotaru Liviu F., Moshchalkov Victor V.
Журнал: Journal of Physical Chemistry C
Том: 117
Номер: 15
Год издания: 2013
Издательство: American Chemical Society
Местоположение издательства: United States
Первая страница: 7796
Последняя страница: 7800
DOI: 10.1021/jp402503n
Аннотация: 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.
Добавил в систему: Шестаков Михаил Викторович

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