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.
Keywords: ab initio calculations ; adsorbed layers ; density functional theory ; elemental semiconductors ; silicon ; surface reconstruction ; Scanning-Tunneling-Microscopy ; Atomic-Structure ; Electron-Gas
IMT-NE Number: 512
Record created on 2010-01-28, modified on 2016-08-08