A jellium approach to the chemisorption of molecular oxygen on copper clusters

✍ Scribed by Henrik Grönbeck; Arne Rosén

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 756 KB
• Volume: 227
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00801-9

✦ Synopsis

Molecular oxygen chemisorption on copper clusters has been studied using a jellium description of the clusters. Calculations were performed in the framework of the local spin density approximation and the density was expanded according to the MO-LCAO method. To evaluate the applicability of this approach, a comparison was made with results from first-principle calculations. Electronic shell effects are reported for chemisorption energies and oxidation-induced shifts in ionization potentials. The results are consistent with experimental data regarding reactivity properties as well as change in ionization potentials upon oxidation.