Ab initio density functional study of O on the Ag(0 0 1) surface

• Published in: Surface science Vol. 531; no. 3; pp. 272 - 286
• Main Authors: Gajdoš, M., Eichler, A., Hafner, J.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01.06.2003; Amsterdam Elsevier Science; New York, NY
• Subjects: Adsorption and desorption kinetics; evaporation and condensation; Chemisorption; Condensed matter: structure, mechanical and thermal properties; Density functional calculations; Exact sciences and technology; Oxidation; Oxygen; Physics; Silver; Solid-fluid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Silver; Chemisorption; Oxygen; Density functional calculations; Oxidation; Inorganic adsorbate; Adsorption energy; Adsorption site; Pseudopotential methods; Theoretical study; Oxygen Atoms; Gas solid adsorption; Surface reconstruction; Transition elements; Gas solid interface; Metallic adsorbent; Density functional method; Adsorption structure; Ab initio calculations; Crystal faces; Atomic structure; Surface dynamics; Surface energy
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(03)00514-4

The adsorption of oxygen on the Ag(1 0 0) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface, sub-surface, Ag 2O) for varying coverage was studied. Besides structural parameters and adsorption energies also work-function changes, vibrational frequencies and core level energies were calculated for a better characterization of the adsorption structures and an easier comparison to the rich experimental data.