Theory of CO adsorption on Co{1 0 1̄ 0}

We report on density functional calculations for CO adsorbed on the Co{1 0 1̄ 0} surface. Energetic and vibrational results for half-monolayer coverage are difficult to interpret, but nevertheless are most consistent with existing experimental evidence for adsorption at atop sites. At monolayer coverage, a clear preference for adsorption at either short-bridge or 3-fold sites emerges. Bond lengths are found to be largely independent of coverage, although increased packing density does lead to a marked molecular tilt, alternating along the surface ridges.