F S+ and F S+(OH −) defect centers at the MgO(1 0 0) surface: cluster and periodic calculations
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 at...
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Veröffentlicht in: | Surface science 2004-02, Vol.549 (3), p.294-304 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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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ISSN: | 0039-6028 1879-2758 |
DOI: | 10.1016/j.susc.2003.12.008 |