Oxygen Chemisorption of a Small Aluminum Cluster

The chemisorption of O on the (100) surface of Al is studied within the Hartree-Fock-Slater self-consistent field model using a multiple-scattering method. Good agreement is obtained with the spectral results of the jellium calculation of Lang and Williams when the O-metal distance approaches their equilibrium separation. For adsorption at a hole site, we argue that the $\mathrm{O}\mathrm{}\left(2p\right)\mathrm{}$ resonance should be deeper in the band and broader than suggested by the jellium model.