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We have studied the photoinduced transformation of small rings (3-membered)in amorphous silica by Car-Parrinello simulations. The process of ring openingleading to the formation of a couple of paramagnetic centers, namely an E' anda non-bridging-oxygen hole center (NBOHC), has been proposed experimentally tooccur in silica exposed to F2 laser irradiation (at 7.9 eV). By using a newscheme for the simulation of rare events in ab-initio molecular dynamics(Iannuzzi, Laio and Parrinello, Phys. Rev. Lett. 90, 238303 (2003)), we haveidentified the transformation path for the opening of a 3-membered ring inducedby a self-trapped triplet exciton, the migration of NBOHC and formation of acouple of stable E' and NBOHC paramagnetic defects.

Ab initiosimulation of photoinduced transformation of small rings in amorphous silica