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- Lahtinen, J., et al.
(författare)
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LEED and DFT investigation on the (2 × 2)-S overlayer on Co(0 0 0 1)
- 2005
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 599:1-3, s. 113-121
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Tidskriftsartikel (refereegranskat)abstract
- 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. © 2005 Elsevier B.V. All rights reserved.
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