Orbital resonances in the chemisorption of oxygen on an aluminum (100) surface

✍ Scribed by R.P. Messmer; D.R. Salahub

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 479 KB
• Volume: 49
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80441-7

✦ Synopsis

Results of extensive

Xar cluster model calculations are presented. Clusters of 5.9 and 25 atoms representing a (100) surface of aluminum have been used to study the chemisorption of oxygen atoms. Tor oxygen atoms incorporated in the surface layer, the present calculations predict structure in the electronic density of states, attributable to 0 2p character, at a 3.5,7.0 and 9.5 eV below the Fermi level. Comparisons with other theoretical work as wel1 as recent photoemission experiments are made. The choice of aluminum as a substrate for the theoretical investigation of chernisorption was motivated by four factors. First, as aluminum is traditionally