2002/11/07 by S. Brochard, Emilio Artacho, Óscar Custance +7 · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Physics of Superconductivity and Magnetism #Surface and Thin Film Phenomena
paper · doi:10.1103/physrevb.66.205403
openalex publication_date 2002/11/07 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/29
We present first-principles electronic structure calculations combined with scanning tunneling microscopy experiments of the Si(111)\ensuremath-(√(7)\ifmmode×\else\texttimes\fi√(3))\ensuremath-Pb low-temperature structure. The ab initio calculations have been performed with two different atomic configurations. The structure proposed from x-ray data [C. Kumpf, Surf. Sci. 448, L213 (2000)] with 1.2 monolayer (ML) coverage is identified as the lowest energy one. The results from first-principles calculation are shown to agree well with experiment. The nature of bonding is discussed on the basis of the electronic density plots. The bonding is shown to be metallic within the lead overlayer.