Atomic scale study of surface orientations and energies of Ti2O3 crystals

For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern their chemical behavior. The surface atomistic structure and termination of Ti2O3 crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) calculations. STEM imaging reveals that the Ti2O3 crystals are most often faceted along (001), (012), (-114), and (1-20) planes. The DFT calculation indicates that the (012) surface with TiO-termination has the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stable and prevalent surfaces in Ti2O3 nanocrystals. These observations provide insights for exploring the interfacial process involving Ti2O3 nanoparticles. Published by AIP Publishing.