Structure of the ultrathin aluminum oxide film on NiAl(110)

G. Kresse1, M. Schmid2, E. Napetschnig2, M. Shishkin1, L. Köhler1, P. Varga2

1 Institut f. Materialphysik and Center for Computational Materials Science, Universität Wien, 1090 Wien, Austria
2 Institut für Allgemeine Physik, Technische Universität Wien, 1040 Wien, Austria

Science 308 (2005) 1440-1442
(Number 5727, 3 June 2005)

The well-ordered aluminum oxide film formed by oxidation of the NiAl(110) surface is the most intensely studied metal surface oxide, but its structure was previously unknown. We have determined the structure by extensive ab-initio modeling and scanning tunneling microscopy experiments. Since the topmost aluminum atoms are pyramidally and tetrahedrally coordinated, the surface is different from all Al2O3 bulk phases. The film is a wide-gap insulator, although the overall stoichiometry of the film is not Al2O3 but Al10O13. We propose that the same building blocks can be found on the surfaces of bulk oxides such as the reduced corundum (0001) surface.

Corresponding author: G. Kresse. Reprints also available from M. Schmid (schmid< encoded email address >).

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