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Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies |
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| Authors: | V. E. Puchin, J. D. Gale, A. L. Shluger, E. A. Kotomin, J. Gü nster, M. Brause,V. Kempter, |
| Affiliation: | a Institute of Chemical Physics, University of Latvia, 19 Rainis blvd., Riga LV-1586, Latvia b Department of Chemistry, Imperial College, South Kensington, London SW7 2AY, UK c Centre for Materials Research, Department of Physics, University College London, Gower Street, London WC1E 6BT, UK d Institute of Solid State Physics, University of Latvia, 8 Kengaraga, Riga, LV-1063, Latvia e Physikalisches Institut der Technischen Universität Clausthal, Leibnizstraße 4, 38678, Clausthal-Zellerfeld, Germany |
| Abstract: | The electronic structure and geometry of the Al-terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 Å, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS He I) and metastable impact electron spectra (MIES) is given using the calculated total density of states of the slab and the projections to the atoms, atomic orbitals, and He 1s floating atomic orbital at different positions above the surface. Calculated projected densities of states exhibit a strong dependence on the relaxation of surface atoms. The good agreement of simulated and experimental UPS and MIES spectra supports the correctness of calculated surface relaxation. |
| Keywords: | An initio quantum chemical methods and calculations Aluminum oxide Auger ejection Insulating surfaces Photoelectron emission Single crystal epitaxy |
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