Coordination Behavior of the Core and Valence Levels of Low-Coordinated Oxygen Ions on the Surface of Magnesium Oxide
Journal of Structural Chemistry
, E-ISSN: 1573-8779
Boreskov Institute of Catalysis SB RAS
For low-coordinated (N=2,3,4,5) oxygen ions on the surface and in the bulk of magnesium oxide, the behavior of the core O1s- and valence O2s-, O2p-levels is considered. The MgO 6 10− , OMg 6 10+ , Mg13O 14 2− , O13Mg 14 2+ , Mg4O 7 6− , and OMg 2 2+ clusters are calculated by the SCF-Xα-SW method. The binding energies of oxygen 1s-, 2s-, and 2p-states decrease with coordination. This coordination dependence is explained by the greater change of the Madelung potential as compared to variations of the purely electronic terms of the binding energies of oxygen ions. The dependence of oxygen atomic charges and relaxation energies on coordination is also discussed.