Gloege, Th.; Meyerheim, Holger L.; Moritz, Wolfgang; Wolf, D.
X-ray structure analysis of the Cr2O3(0001)-(1 × 1) surface: evidence for Cr interstitial.
In: Surface Science, Vol. 441, No. 2-3: L917-L923
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The geometric structure of the unreconstructed Cr2O3(0001) surface has been investigated by surface X-ray diffraction. Our analysis provides evidence that at room temperature the surface is terminated by a disordered surface Cr3+ arrangement. It is characterized by a 2/3 occupation probability of the top layer site and a 1/3 occupation probability of the interstitial site between the first and second O2- layer. This site is unoccupied in the bulk. The total occupation of one Cr3+ ion per (1 × 1) unit cell is in agreement with the requirement for electrostatic stability. The surface Cr3+ ions relax vertically by -6\%. The coordination polyhedra around the top- and second-layer Cr3+ ions are almost identical with the bulk polyhedra. The interstitial site model provides an explanation for the order-disorder [(√3 × √3) → (1 × 1)] and order-order [(1 × 1) → (√3 × √3)] phase transitions at 150 K and 90 K respectively.