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.
Pierre Vogel, Florence Pojer, George Coukos, Somi Reddy Majjigapu, Olivier Michielin
Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha
Gabriel Aeppli, Vladimir N. Strocov