Journal
SURFACE SCIENCE
Volume 601, Issue 11, Pages 2339-2343Publisher
ELSEVIER
DOI: 10.1016/j.susc.2007.03.038
Keywords
density functional calculations; surface diffusion; oxidation; semiconducting surfaces
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The incorporations and migrations of the atomic oxygen in the topmost layer Si(100)-p(2 x 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. (c) 2007 Elsevier B.V. All rights reserved.
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