Faculté des sciences

Structure and stability of the Si(331)-(12×1) surface reconstruction investigated with first-principles density functional theory

Battaglia, Corsin ; Onida, Giovanni ; Gaál-Nagy, Katalin ; Aebi, Philipp

In: Physical Review B: condensed matter and materials physics, 2009, vol. 80, no. 21, p. 214102

We recently proposed a structural model for the Si(331)-(12×1) surface reconstruction containing silicon pentamers and adatoms as elementary structural building blocks. Using first-principles density functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest-energy configuration. We also present a detailed comparison of the energetics... Plus

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    Summary
    We recently proposed a structural model for the Si(331)-(12×1) surface reconstruction containing silicon pentamers and adatoms as elementary structural building blocks. Using first-principles density functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest-energy configuration. We also present a detailed comparison of the energetics between our model for Si(331)-(12×1) and the adatom-tetramer-interstitial model for Si(110)-(16×2), which shares the same structural building blocks.