Shape resonance energies in the Xα scattered-wave cluster model. A study of CO and N2 adsorbed on Ni surfaces
✍ Scribed by A. Schichl; D. Menzel; N. Rōsch
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 464 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
XO~ scattered-wave calculations have been performed to compare the photon energy dependence of rhe valence level photoionization CIOSS sections of molecular CO and N2 and of Ni clusters simulatmg the adsorption of these molecules in the range of the shape resonances. Care has to be taken to avoid muffin-tin artifacts, and a suitable means Is comparison of the chemisorption cluster with a model cluster whose outer sphere is enlarged to match that of the former. By this scheme, the observed chemisorption-induced shifts of the shape resonance energies to h&her values can be accounted for quzntltatively for N, and qualitatively for CO. Changes of resonance widths and of 4=/5G peak height ratios are reproduced semi-quantitatively