About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Paper
Cluster model calculation and photoemission studies of molecularly adsorbed NO on Ni
Abstract
Self-consistent scattered wave cluster model calculations for the NONi system are presented with NO bonded N-down in a fourfold coordination site. The results suggest that the charge is transferred from metal into the single occupied 2π* molecular orbital of NO which is thus significantly perturbed. The interaction involves the metal s, p, and d-derived states. We calculate total and local "density of states" defined within the framework of the cluster model and compare the results with Ultraviolet Photoemission experiments recorded at 80 K. At 300 K partial dissociation occurs as judged from UPS and XPS. Increased photoemission observed at about 2 eV below the Fermi level in the molecularly adsorbed state is attributed to the alteration of density of states due to the interaction of the 2π* molecular orbital of NO with the substrate. A detailed analysis of the nature of the relevant molecular orbitals is also given. © 1976.