Theoretical study of O adlayers on Ru(0001)

Details Theoretical study of O adlayers on Ru(0001) Theoretical study of O adlayers on Ru(0001)

1995-10-31

arxiv.org/abs/mtrl-th/9510006v1

Physics

Condensed Matter

Materials Science

RevTeX, 6 pages, 4 figures

Scientific paper

10.1103/PhysRevB.54.2868

Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of high coverage oxygen structures, we performed density functional theory calculations, within the generalized gradient approximation, for O adlayers on Ru(0001) from low coverage up to a full monolayer. We achieve quantitative agreement with previous low energy electron diffraction intensity analyses for the (2x2) and (2x1) phases and predict that an O adlayer with a (1x1) periodicity and coverage of 1 monolayer can form on Ru(0001), where the O adatoms occupy hcp-hollow sites.

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