LEED and DFT investigation on the (2 × 2)-S overlayer on Co(0 0 0 1)

• 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.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Samhällsbyggnadsteknik -- Husbyggnad (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Civil Engineering -- Building Technologies (hsv//eng)

Nyckelord

Adsorption

Cobalt

Density functional calculations

DFT

Low energy electron diffraction (LEED)

Morphology

Roughness

Sulfur

Surface structure

Topography

Stålbyggnad

Steel Structures

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