Nanotemplate with holes: ultrathin alumina on Ni3Al(111).

We have determined the structure of the ultrathin (sqrt[67] x sqrt[67])R12.2 degrees aluminum oxide on Ni3Al(111) by a combination of scanning tunneling microscopy and density functional theory. In addition to other local defects, the main structural feature of the unit cell is a 0.

Oxygen-deficient line defects in an ultrathin aluminum oxide film.

A model for the straight antiphase domain boundary of the ultrathin aluminum oxide film on the NiAl(110) substrate is derived from scanning tunneling microscopy measurements and density-functional theory calculations. Although the local bonding environment of the perfect film is maintained, the structure is oxygen deficient and possesses a favorable adsorption site. The domain boundary exhibits a downwards band bending and three characteristic unoccupied electronic states, in excellent agreement with scanning tunneling spectroscopy measurements.

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

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 determined the structure by extensive ab initio modeling and scanning tunneling microscopy experiments. Because the topmost aluminum atoms are pyramidally and tetrahedrally coordinated, the surface is different from all Al2O3 bulk phases.