Ilmenite (0001) surface investigated using hybrid density functional theory

The ilmenite (0001) surface is examined using the hybrid density functional B3LYP. A number of surface configurations are studied, with the Fe-O(3)-Ti-terminated surface computed to have the lowest cleavage energy, and also computed to be the most stable surface at high vacuum. Under oxygen-rich conditions, the O(3)-Ti-Ti-terminated surface is computed to be most stable. The calculated geometries of the surfaces, when compared to experimental measurement, suggest that experimentally cleaved ilmenite at low oxygen partial pressures can form a metastable O=Fe-O(3)- terminated surface.