V2O3(0001) surface terminations:: a density functional study

Density functional calculations are carried out for the (0 0 0 1) surface of V2O3 in the corundum structure. In thermal equilibrium with the bulk, the dominant surface termination is characterised by vanadyl (VO) groups adsorbed on the (0 0 0 1) surface. Under increased oxygen pressure, the calculations predict that a pure oxygen termination is stable, whereas under very oxygen poor conditions the removal of the oxygen from the VO group can result in a stoichiometric metal termination. The electronic states in the valence band regime, the oxygen and vanadium core-level binding energies, and the vibrational spectra are calculated for the bulk and the surface by density functional theory and compared to recent experimental studies. (C) 2004 Elsevier B.V. All rights reserved.