Journal article

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

  • Battaglia, Corsin Institut de Physique, Université de Neuchâtel, 2000 Neuchâtel, Switzerland
  • Onida, Giovanni Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Milano, Italy
  • Gaál-Nagy, Katalin Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Milano, Italy -
  • Aebi, Philipp Institut de Physique, Université de Neuchâtel, 2000 Neuchâtel, Switzerland - Department of Physics, Université de Fribourg, Switzerland
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    2009
Published in:
  • Physical Review B: condensed matter and materials physics. - 2009, vol. 80, no. 21, p. 214102
English 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.
Faculty
Faculté des sciences
Department
Physique
Language
  • English
Classification
Physics
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/301306
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