Physics – Condensed Matter – Materials Science
Scientific paper
2009-02-04
Phys. Rev. B 80, 214102 (2009)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.80.214102
We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers 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)-(12x1) and the adatom-tetramer-interstitial model for Si(110)-(16x2), which shares the same structural building blocks.
Aebi Philipp
Battaglia Corsin
Gaal-Nagy Katalin
Onida Giovanni
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