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 et de médecine
- Department
- Département de Physique
- Language
-
- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 17353
- DOI 10.1103/PhysRevB.80.214102
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301306
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