Physics – Condensed Matter – Materials Science
Scientific paper
2004-07-13
Physics
Condensed Matter
Materials Science
Scientific paper
We have studied the photoinduced transformation of small rings (3-membered) in amorphous silica by Car-Parrinello simulations. The process of ring opening leading to the formation of a couple of paramagnetic centers, namely an E' and a non-bridging-oxygen hole center (NBOHC), has been proposed experimentally to occur in silica exposed to F2 laser irradiation (at 7.9 eV). By using a new scheme for the simulation of rare events in ab-initio molecular dynamics (Iannuzzi, Laio and Parrinello, Phys. Rev. Lett. 90, 238303 (2003)), we have identified the transformation path for the opening of a 3-membered ring induced by a self-trapped triplet exciton, the migration of NBOHC and formation of a couple of stable E' and NBOHC paramagnetic defects.
No associations
LandOfFree
Ab-initio simulation of photoinduced transformation of small rings in amorphous silica does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Ab-initio simulation of photoinduced transformation of small rings in amorphous silica, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab-initio simulation of photoinduced transformation of small rings in amorphous silica will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-140814