Structure and stability of the Si(331)-(12x1) surface reconstruction investigated with first-principles density functional theory

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.


Published in:
Physical Review B, 80, 214102
Year:
2009
Keywords:
Note:
IMT-NE Number: 512
Laboratories:




 Record created 2010-01-28, last modified 2018-03-17

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