Structure and stability of the Si(331)-(12x1) surface reconstruction

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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.