Greenside, HS; Hamann, DR, *Cl chemisorption on the Ag(001) surface: Geometry and electronic structure*,
Physical Review. B, Condensed Matter, vol. 23 no. 10
(1981),
pp. 4879-4887 [doi] .
**Abstract:**

*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.*