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First principles density functional calculations are used to study the earlyoxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <=3 monolayers. It is found that at very low coverages O is incorporated belowthe topmost Mg layer in tetrahedral sites. At higher oxygen-load the binding inon-surface sites is increased but at one monolayer coverage the on-surfacebinding is still about 60 meV weaker than for subsurface sites. The subsurfaceoctahedral sites are found to be unfavorable compared to subsurface tetrahedralsites and to on-surface sites. At higher coverages oxygen adsorbs both underthe surface and up. Our calculations predict island formation and clustering ofincorporated and adsorbed oxygen in agreement with previous calculations. Thecalculated configurations are compared with the angle-scanned x-rayphotoelectron diffraction experiment to determine the geometrical structure ofthe oxidized Mg(0001) surface.Comment: 10 pages, 5 figure

O adsorption and incipient oxidation of the Mg(0001) surface