Au(111): A theoretical study of the surface reconstruction and the surface electronic structure

Journal Article · Sat Jun 15 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.13899· OSTI ID:5625720

Takeuchi, N; Chan, C T; Ho, K M ^[1]

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1. Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa 50011 (USA)

On the reconstructed Au(111) surface, atoms on the surface layer occupy both the hcp and the fcc sites. Using first-principles calculations to obtain the surface energies of the system with the top Au layer occupying the fcc, hcp, top, and bridge sites, we found that the hcp site is only 1 mRy per surface atom higher in energy than the fcc site. The complex Au(111) reconstruction is then discussed with use of a two-dimensional Frenkel-Kontorowa model. We calculated the surface band structure of the Au(111) surface along high-symmetry lines in the surface Brillouin zone, with the top layer occupying the fcc, hcp, and bridge sites. We found that the surface electronic structure is almost independent of the position of the top layer.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 5625720
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:17; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
EPITAXY
FCC LATTICES
FILMS
GOLD
HCP LATTICES
HEXAGONAL LATTICES
METALS
SURFACE PROPERTIES
THIN FILMS
TRANSITION ELEMENTS