Patterning of Si(001) with halogens: Surface structure as a function of the halogen chemical potential

G. A. de Wijs, Annabella Selloni

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Abstract

Chlorine- and bromine-chemisorbed Si(001) surfaces at various coverages (formula presented) are studied using first-principles density functional calculations. Different stable reconstructions are obtained for the two halogen species. At (formula presented) Br stabilizes a (formula presented) reconstruction with adatoms only on next-nearest neighbor dimers, whereas Cl stabilizes a (formula presented) structure with alternating fully chlorinated and empty dimer rows. At (formula presented) a (formula presented) reconstruction consisting of dimer rows separated by missing atom rows is most stable for Br, whereas for Cl such a structure is degenerate with the conventional (formula presented) reconstruction. These findings are in agreement with recent scanning tunneling microscopy experiments. They can be rationalized on the basis of a stronger steric hindrance for Br.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number4
DOIs
StatePublished - Jan 1 2001

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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