We determine the geometry of the ground state and of several low energy metastable configurations of oxygen adsorbed on Mg(0001) for coverage 1/16≤Θ≤1. In agreement with experiments, we find that oxygen is adsorbed below the Mg surface, forming ionic islands commensurate with the metal lattice. Molecular dynamics simulations show how O₂/Mg(0001) spontaneously dissociates and incorporates below the Mg top layer. The collision and the progression towards the most stable configuration involve complex, many-atom processes.
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Bungaro et al. (1997) studied this question.