We present detailed density-functional theory studies of the structures of clean Au(110) surfaces and the energetics of various atomic oxygen coverages. Various $\left(1\times r\right)$ “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 $\text{Au}\left(110\right)\text{−}\left(1\times 3\right)$. The (111) microfacets formed at $\text{Au}\left(110\right)\text{−}\left(1\times r\right)$ 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 $\text{Au}\left(110\right)\text{−}\left(1\times r\right)$, adsorption energies are generally higher for these sites.

• Received 5 August 2008

DOI:https://doi.org/10.1103/PhysRevB.79.045412