  The structural and electronic properties of small scandium oxide clusters
ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened
hybrid density functional theory. It is found that the ground states of these
scandium oxide clusters can be obtained by the sequential oxidation of small
"core" scandium clusters. The fragmentation analysis demonstrates that the ScO,
Sc2O2, Sc2O3, Sc3O3, and Sc3O4 clusters are especially stable. Strong
hybridizations between O-2p and Sc-3d orbitals are found to be the most
significant character around the Fermi level. In comparison with standard
density functional theory calculations, we find that the screened hybrid
density functional theory can correct the wrong symmetries and yield more
precise description for the localized 3d electronic states of scandium.
