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Conferences > BGPP > 2001 > BThC > BThC28

Ab–initio simulations of photo-induced interconversions of oxygen deficient centers in amorphous silica

Davide Donadio, Marco Bernasconi, and Gianfranco Pacchioni

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Abstract

We have studied by ab-initio Car-Parrinello molecular dynamics the interconversion between two oxygen deficient centres (Si-Si bond and dicoordinated silicon =Si:) induced by UV irradiation in amorphous silica, identifying, by smulations in the excited state, the reaction path and a low activation energy.

© 2001 Optical Society of America

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