Evidence of surface reconstructions and incorporation of oxygen into the oxide framework on the hydroxylated La2O3(001) surface

Chem Commun (Camb). 2002 Sep 21:(18):2128-9. doi: 10.1039/b205528g.

Abstract

By performing first-principles Molecular Dynamics simulations at 300 K, we show that water dissociates on the A-La2O3(001) surface giving rise to one exclusive type of hydroxyl-group, which is associated with a surface reconstruction, incorporating an additional oxygen ion into the oxide subsurface, yielding a surface structure that is oxygen rich.