First-principles calculations of clean Au(110) surfaces and chemisorption of atomic oxygen

We present detailed density-functional theory studies of the structures of clean Au(110) surfaces and the energetics of various atomic oxygen coverages. Various (1xr) missing row reconstructions of the clean Au(110) surface have been investigated. The surface energies of the clean reconstructed surfaces are found to be very close with an energy minimum for Au(110)-(1x3). The (111) microfacets formed at Au(110)-(1xr) reconstructed surfaces with r>1 allow further adsorption sites. Adsorption in pseudothreefold-coordinated sites, along close-packed rows in the topmost gold layer, is favored over other adsorption sites. On Au(110)-(1xr), adsorption energies are generally higher for these sites.