Surface stress of Ni adlayers on W(110): the critical role of the surface atomic structure

Puzzling trends in surface stress have been reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of the pseudomorphic and several different possible 1 × 7 configurations for this system. For the 1 × 7 phase, we predict a different, more regular atomic structure than previously proposed based on surface x-ray diffraction. At the same time, we reproduce the unexpected experimental change of surface stress between the pseudomorphic and 1 × 7 configuration along the crystallographic surface direction which does not undergo density changes. We show that the observed behavior in the surface stress is dominated by the effect of a change in Ni adsorption/coordination sites on the W(110) surface.