Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5423461 | Surface Science | 2009 | 6 Pages |
Atomic oxygen embedment into a Cu(1Â 0Â 0) surface is studied by density functional theory calculation and the nudged elastic band method. As the oxygen coverage increases on the unreconstructed surface from 0.25 monolayer (ML) to 0.75Â ML, the energy barrier for oxygen embedment decreases and an energetically favorable sub-surface site is found at 0.75Â ML coverage. At a fixed oxygen coverage of 0.5Â ML, the oxygen embedment energetics vary with the surface morphology and the embedment is found to be more probable for reconstructed structures compared to the bare surface. On the missing-row reconstructed surface, we find that the energy barrier for atomic oxygen embedment is smaller through the missing-row compared to other paths, suggesting a mechanism for the formation of sub-surface oxygen structures that are consistent with a recent experiment. The energy barrier for sub-surface oxygen diffusion is predicted to be less than that for on-surface diffusion.