Abstract
A simple model of open-shell adsorbates on narrow-band transition metals has been applied to the special case of NO adsorbed on Ni. Properties of both the ground state and some excited states relevant to ultraviolet photoemission (UPS) are considered in some detail. Assuming the surface bond to be dominated by the NO-2π* orbitals, it is found that: (a) the ground state configuration corresponds to a spin-paired solution, (b) no multiplet structure is predicted for UPS from inner levels (4σ, 1π, 5σ) and (c) UPS from 2π electron states should give a peak at about 2 eV below the Fermi level. These conclusions which are somewhat unexpected from the properties of the NO molecule in the gas phase (i.e. paramagnetic) agree with experimental observations.
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