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

Publication ,  Journal Article
Greenside, HS; Hamann, DR
Published in: Physical Review B
January 1, 1981

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.

Duke Scholars

Published In

Physical Review B

DOI

ISSN

0163-1829

Publication Date

January 1, 1981

Volume

23

Issue

10

Start / End Page

4879 / 4887
 

Citation

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Greenside, H. S., & Hamann, D. R. (1981). Cl chemisorption on the Ag(001) surface: Geometry and electronic structure. Physical Review B, 23(10), 4879–4887. https://doi.org/10.1103/PhysRevB.23.4879
Greenside, H. S., and D. R. Hamann. “Cl chemisorption on the Ag(001) surface: Geometry and electronic structure.” Physical Review B 23, no. 10 (January 1, 1981): 4879–87. https://doi.org/10.1103/PhysRevB.23.4879.
Greenside HS, Hamann DR. Cl chemisorption on the Ag(001) surface: Geometry and electronic structure. Physical Review B. 1981 Jan 1;23(10):4879–87.
Greenside, H. S., and D. R. Hamann. “Cl chemisorption on the Ag(001) surface: Geometry and electronic structure.” Physical Review B, vol. 23, no. 10, Jan. 1981, pp. 4879–87. Scopus, doi:10.1103/PhysRevB.23.4879.
Greenside HS, Hamann DR. Cl chemisorption on the Ag(001) surface: Geometry and electronic structure. Physical Review B. 1981 Jan 1;23(10):4879–4887.

Published In

Physical Review B

DOI

ISSN

0163-1829

Publication Date

January 1, 1981

Volume

23

Issue

10

Start / End Page

4879 / 4887