Shape resonance energies in the Xα scattered-wave cluster model. A study of CO and N2 adsorbed on Ni surfaces

A. Schichl; D. Menzel; N. Rosch

doi:10.1016/0009-2614(84)85031-9

Shape resonance energies in the Xα scattered-wave cluster model. A study of CO and N₂ adsorbed on Ni surfaces

A. Schichl, D. Menzel, N. Rosch

Technical University of Munich

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Abstract

Xα scattered-wave calculations have been performed to compare the photon energy dependence of the valence level photoionization cross sections of molecular CO and N₂ and of Ni clusters simulating 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 chemosorption 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 higher values can be accounted for quantitatively for N₂ and qualitatively for CO. Changes of resonance widths and of 4σ/5σ peak height ratios are reproduced semi-quantitatively.

Original language	English
Pages (from-to)	285-290
Number of pages	6
Journal	Chemical Physics Letters
Volume	105
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(84)85031-9
State	Published - 16 Mar 1984

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title = "Shape resonance energies in the Xα scattered-wave cluster model. A study of CO and N2 adsorbed on Ni surfaces",

abstract = "Xα scattered-wave calculations have been performed to compare the photon energy dependence of the valence level photoionization cross sections of molecular CO and N2 and of Ni clusters simulating 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 chemosorption 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 higher values can be accounted for quantitatively for N2 and qualitatively for CO. Changes of resonance widths and of 4σ/5σ peak height ratios are reproduced semi-quantitatively.",

author = "A. Schichl and D. Menzel and N. Rosch",

note = "Funding Information: This work has been supported in part by the Deutsche Forschungsgemeinschaft through Sonder-forschungsbereich 128, the Bundesministerium fiir Forschung und Technologie through grant No. 05337 MZ, by the Fonds der Chemischen Industrie, Framkfurt, and by the Bund der Freunde der TU hlimchen.",

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doi = "10.1016/0009-2614(84)85031-9",

language = "English",

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pages = "285--290",

journal = "Chemical Physics Letters",

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T1 - Shape resonance energies in the Xα scattered-wave cluster model. A study of CO and N2 adsorbed on Ni surfaces

AU - Schichl, A.

AU - Menzel, D.

AU - Rosch, N.

N1 - Funding Information: This work has been supported in part by the Deutsche Forschungsgemeinschaft through Sonder-forschungsbereich 128, the Bundesministerium fiir Forschung und Technologie through grant No. 05337 MZ, by the Fonds der Chemischen Industrie, Framkfurt, and by the Bund der Freunde der TU hlimchen.

PY - 1984/3/16

Y1 - 1984/3/16

N2 - Xα scattered-wave calculations have been performed to compare the photon energy dependence of the valence level photoionization cross sections of molecular CO and N2 and of Ni clusters simulating 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 chemosorption 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 higher values can be accounted for quantitatively for N2 and qualitatively for CO. Changes of resonance widths and of 4σ/5σ peak height ratios are reproduced semi-quantitatively.

AB - Xα scattered-wave calculations have been performed to compare the photon energy dependence of the valence level photoionization cross sections of molecular CO and N2 and of Ni clusters simulating 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 chemosorption 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 higher values can be accounted for quantitatively for N2 and qualitatively for CO. Changes of resonance widths and of 4σ/5σ peak height ratios are reproduced semi-quantitatively.

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DO - 10.1016/0009-2614(84)85031-9

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Shape resonance energies in the Xα scattered-wave cluster model. A study of CO and N₂ adsorbed on Ni surfaces

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