We present a model of a new paramagnetic defect center which results from the interaction of atomic hydrogen with the MgO(1 0 0) surface. DFT calculations have been performed using periodic supercells and embedded cluster models where long-range polarization effects are included explicitly. The H atom promotes the creation of an oxygen vacancy (F center) by formation of the F-S(+)(OH-) defect where an hydroxyl group is adsorbed near an electron trapped in an oxygen vacancy. This new center has some characteristics similar to those of the classical F-S(+) centers but a smaller formation energy; furthermore, being globally neutral, it can be treated also with supercell methods
Menetrey, M., Markovits, A., Minot, C., Del Vitto, A., Pacchioni, G. (2004). F-S(+) and F-S(+)(OH-) defect centers at the MgO(100) surface: cluster and periodic calculations. SURFACE SCIENCE, 549(3), 294-304 [10.1016/j.susc.2003.12.008].
F-S(+) and F-S(+)(OH-) defect centers at the MgO(100) surface: cluster and periodic calculations
PACCHIONI, GIANFRANCO
2004
Abstract
We present a model of a new paramagnetic defect center which results from the interaction of atomic hydrogen with the MgO(1 0 0) surface. DFT calculations have been performed using periodic supercells and embedded cluster models where long-range polarization effects are included explicitly. The H atom promotes the creation of an oxygen vacancy (F center) by formation of the F-S(+)(OH-) defect where an hydroxyl group is adsorbed near an electron trapped in an oxygen vacancy. This new center has some characteristics similar to those of the classical F-S(+) centers but a smaller formation energy; furthermore, being globally neutral, it can be treated also with supercell methods
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