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Phys Rev Lett. 2005 Nov 4;95(19):196101. Epub 2005 Nov 2.

First-principles molecular-dynamics study of native oxide growth on Si(001).

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Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom.


Through first-principles molecular dynamics we study the low-temperature oxidation of the Si(001) surface from the initial adsorption of an O2 molecule to the formation of a native oxide layer. Peculiar features of the oxidation process are the early, spontaneous formation of Si4+ species, and the enhanced reactivity of the surface while the reactions proceed, until saturation is reached at a coverage of 1.5 ML. The channels for barrierless oxidation are found to be widened in the presence of both boron and phosphorous impurities.

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