Cl chemisorption on the Ag(001) surface: Geometry and electronic structure


Journal Article

Simple overlayer and mixed-layer geometries are studied for the observed c(2×2) structure of atomic Cl adsorbed on the Ag(001) surface. A self-consistent, Gaussian, linear-combination-of-atomic-orbitals technique with a local exchange-correlation potential is used. Reference calculations are performed for bulk Ag, the clean Ag(001) surface, and an isolated c(2×2)Cl layer. The calculated total and partial density of states for the two geometries are compared with angle-integrated and angle-resolved photoemission experiments. The mixed-layer model gives close agreement with experiment while the overlayer model predicts a single Cl feature above the Ag d band, contrary to the photoemission data. Discrepancies between these calculations and a low-energy electron diffraction study of this system are discussed. © 1981 The American Physical Society.

Full Text

Duke Authors

Cited Authors

  • Greenside, HS; Hamann, DR

Published Date

  • January 1, 1981

Published In

Volume / Issue

  • 23 / 10

Start / End Page

  • 4879 - 4887

International Standard Serial Number (ISSN)

  • 0163-1829

Digital Object Identifier (DOI)

  • 10.1103/PhysRevB.23.4879

Citation Source

  • Scopus