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Michalk, G. and Moritz, Wolfgang and Pfnür, Herbert and Menzel, Dietrich (1983): A LEED determination of the structures of Ru(001) and of CO/Ru(001)−(√3 × √3)R30°. In: Surface Science, Vol. 129, No. 1: pp. 92-106
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Abstract

The structures of Ru(001) and of the √3 × √3 R30° overlayer of CO on Ru(001) have been determined by LEED I–V measurements and comparison to calculations. Special attention was paid to accurate angular alignment, selection of a well-ordered portion of the surface, and avoidance of beam-induced changes of the CO layer. Five orders of reflexes over a range of 300 eV each were used for the clean surface and 7 orders over 200 eV each for the CO superstructure. For the clean surface, a slight contraction of the first layer spacing (by 2%) was found which gave r-factors of 0.04 (Zanazzi-Jona) and 0.16 (Pendry) for 5 non-degenerate beams. For the CO structure the most probable geometry is the on-top site with spacings d(Ru---C) = 2.0 ± 0.1 Åandd(C---O) = 1.10 ± 0.1 Å (rZJ = 0.21; rP = 0.51). The two threefold hollow and the bridge sites can be clearly excluded.