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Hydrogen-induced dereconstruction of Si(111)2x1 from first-principles molecular dynamics

Ancilotto, Francesco
Published in Physical Review Letters. 1992, vol. 68, no. 17, p. 2640-2643
Abstract We have studied the dereconstruction of Si(111)2×1 upon hydrogen adsorption by means of first-principles total energy and molecular-dynamics calculations. We find that the (1×1) bulk-terminated surface structure becomes energetically favored over the (2×1), starting from a coverage θ~0.3. This is consistent with LEED results showing that the dereconstruction is completed at θ~0.5. A path for this conversion has been determined via direct simulation at θ=0.5. This has a rather low energy barrier, ~0.10–0.15 eV/(surface atom), and should therefore occur with significant probability during hydrogenation of the surface.
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Research group Groupe Weber
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ANCILOTTO, Francesco, SELLONI, Annabella. Hydrogen-induced dereconstruction of Si(111)2x1 from first-principles molecular dynamics. In: Physical Review Letters, 1992, vol. 68, n° 17, p. 2640-2643. https://archive-ouverte.unige.ch/unige:2912

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Deposited on : 2009-09-21

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