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Using density-functional theory (DFT) we investigate the incorporation ofoxygen directly below the Rh(111) surface. We show that oxygen incorporationwill only commence after nearly completion of a dense O adlayer (\theta_tot =1.0 monolayer) with O in the fcc on-surface sites. The experimentally suggestedoctahedral sub-surface site occupancy, inducing a site-switch of the on-surfacespecies from fcc to hcp sites, is indeed found to be a rather low energystructure. Our results indicate that at even higher coverages oxygenincorporation is followed by oxygen agglomeration in two-dimensionalsub-surface islands directly below the first metal layer. Inside these islands,the metastable hcp/octahedral (on-surface/sub-surface) site combination willundergo a barrierless displacement, introducing a stacking fault of the firstmetal layer with respect to the underlying substrate and leading to a stablefcc/tetrahedral site occupation. We suggest that these elementary steps,namely, oxygen incorporation, aggregation into sub-surface islands anddestabilization of the metal surface may be more general and precede theformation of a surface oxide at close-packed late transition metal surfaces.

Stability of subsurface oxygen at Rh(111)