Elsevier, Surface Science, 11(601), p. 2339-2343
DOI: 10.1016/j.susc.2007.03.038
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The incorporations and migrations of the atomic oxygen in the topmost layer Si(1 0 0)-p(2 × 2) silicon surface, are investigated theoretically using density functional theory. We show that the diffusion is dependent on the starting and the final surrounding environment and does not simply consist in hops from one silicon–silicon bond to another. The activation energies range from 0.11 eV to 2.59 eV.