Electronic structure of alumina surface

Abstract

The electronic structure of the (001) and (110) α-alumina surfaces was determined by periodic Hartree–Fock method in statically relaxed geometries. Both (001) and (110) surfaces generate specific surface states into the energy gap. Significant influence of charge-transfer effect on the surface–adsorbate potential is possible in both cases studied. The inclusion of the exponential part to the standard potential forms was suggested for the description of the interaction potential in such cases. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 341–350, 1998