Comparison between some properties of small clusters and the (1 1 1) surface of palladium: a density-functional approach

• Published in: Surface science Vol. 479; no. 1; pp. 231 - 240
• Main Authors: Roques, Jérôme, Lacaze-Dufaure, Corinne, Mijoule, Claude
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 20.05.2001; Amsterdam Elsevier Science; New York, NY
• Subjects: Applied sciences; Chemisorption; Clusters; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional calculations; Density functional theory, local density approximation; Electron states; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Hydrogen atom; Metals. Metallurgy; Methods of electronic structure calculations; Oxygen; Palladium; Physics; Surface and interface electron states; Surface electronic phenomena (work function, surface potential, surface states, etc.); Surface states, band structure, electron density of states; Surface electronic phenomena (work function, surface potential, surface states, etc.); Chemisorption; Oxygen; Clusters; Density functional calculations; Palladium; Hydrogen atom; Inorganic adsorbate; Work functions; Hydrogen; Theoretical study; Metal clusters; Surface states; Electronic structure; Transition elements; Metallic adsorbent; Density functional method; Ionization potential
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(01)00981-5

We report a density-functional study of some electronic properties as well as the adsorption energy of atomic hydrogen and atomic oxygen on small palladium clusters ( n=3–13). Concerning the bare clusters, we report the ionization potential and the estimated corresponding work function for the metallic surface, as well as the cohesive energies and the mean Pd–Pd binding energy. The adsorption energies of H and O atoms are calculated, together with their influence on the work function and ionization potential. These theoretical results are compared with those from the literature; the calculated surface properties (work function, adsorption energy, geometrical conformation of the adsorbate), are in good agreement with available experimental data. On the other hand, cohesive energies of the clusters or Pd–Pd binding energies do not compare with available data for the bulk metal, showing that the cluster approach is not valid in this case.