Data from: Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties

Alexander I. Boldyrev & Maksim Kulichenko
In this paper we suggest a new type of a single-atom (or single-defect) catalyst – MgO with periodic defects on the (0 0 1) surface – which possesses noticeable non-linear optical properties. Periodicity of these defects leads to the significant extensive increase in the activity of a catalyst by growth of the concentration of active sites. In this work we showed the presence of diffuse electride-like multi-center bonds inside every periodic F-center. We also discovered...
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