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LEED and DFT investigation on the (2×2)-S overlayer on Co(0001)

2005; Elsevier BV; Volume: 599; Issue: 1-3 Linguagem: Inglês

10.1016/j.susc.2005.09.042

1879-2758

Jouko Lahtinen, P. Kantola, S. Jaatinen, Karin Habermehl-Cwirzen, Petri Salo, Johannes Vuorinen, M. Lindroos, K. Pussi, Ari P. Seitsonen,

Ammonia Synthesis and Nitrogen Reduction

The geometric surface structure of a (2 × 2)-S layer formed by adsorption of hydrogen sulfide at 185 K on the Co(0 0 0 1) surface has been determined by low energy electron diffraction (LEED) experiments and density-functional theory (DFT) calculations. The favored atomic configuration consists of sulfur atoms residing at the fcc-hollow sites with S–Co distance of 2.2 ± 0.1 Å. Buckling in the first layer is negligible and the three nearest-neighbor Co atoms below the S atom are symmetrically moved by 0.05 ± 0.09 Å along the surface away from the S atom. The DFT calculations confirm the hollow-site adsorption and give further information on the electronic structure of the system.