Author/Authors :
Lahtinen، نويسنده , , J. and Kantola، نويسنده , , P. and Jaatinen، نويسنده , , S. and Habermehl-Cwirzen، نويسنده , , K. and Salo، نويسنده , , P. J. Vuorinen، نويسنده , , J. and Lindroos، نويسنده , , M. and Pussi، نويسنده , , K. and Seitsonen، نويسنده , , A.P.، نويسنده ,
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.
Keywords :
DFT , Adsorption , Density functional calculations , surface structure , morphology , Low energy electron diffraction (LEED) , Sulfur , topography , Roughness , Cobalt
