Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)

M. Staufer; U. Birkenheuer; T. Belling; F. Nörtemann; N. Rösch; M. Stichler; C. Keller; W. Wurth; D. Menzel; L. G.M. Pettersson; A. Föhlisch; A. Nilsson

doi:10.1063/1.479232

Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)

M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, M. Stichler, C. Keller, W. Wurth, D. Menzel, L. G.M. Pettersson, A. Föhlisch, A. Nilsson

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Abstract

A density functional investigation of the x-ray emission spectrum of NO adsorbed on Ru(001) has been carried out using model cluster calculations. The dipole matrix elements governing the emission probability were evaluated in the frozen ground-state approximation. The resulting simulated spectra exhibit all characteristic features of the experimental data. A detailed analysis of the electronic structure of the model clusters permits a complete rationalization of all observed trends. Furthermore, a picture of the surface chemical bond results in which the classical Blyholder frontier orbital model is extended to a three-orbital description for both the π and σ interactions. Comparison of different adsorption sites reveals that threefold coordinated NO features a stronger orbital interaction with the substrate than NO adsorbed in an on-top position.

Original language	English
Pages (from-to)	4704-4713
Number of pages	10
Journal	Journal of Chemical Physics
Volume	111
Issue number	10
DOIs	https://doi.org/10.1063/1.479232
State	Published - 8 Sep 1999

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title = "Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)",

abstract = "A density functional investigation of the x-ray emission spectrum of NO adsorbed on Ru(001) has been carried out using model cluster calculations. The dipole matrix elements governing the emission probability were evaluated in the frozen ground-state approximation. The resulting simulated spectra exhibit all characteristic features of the experimental data. A detailed analysis of the electronic structure of the model clusters permits a complete rationalization of all observed trends. Furthermore, a picture of the surface chemical bond results in which the classical Blyholder frontier orbital model is extended to a three-orbital description for both the π and σ interactions. Comparison of different adsorption sites reveals that threefold coordinated NO features a stronger orbital interaction with the substrate than NO adsorbed in an on-top position.",

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TY - JOUR

T1 - Interpretation of x-ray emission spectra

T2 - NO adsorbed on Ru(001)

AU - Staufer, M.

AU - Birkenheuer, U.

AU - Belling, T.

AU - Nörtemann, F.

AU - Rösch, N.

AU - Stichler, M.

AU - Keller, C.

AU - Wurth, W.

AU - Menzel, D.

AU - Pettersson, L. G.M.

AU - Föhlisch, A.

AU - Nilsson, A.

PY - 1999/9/8

Y1 - 1999/9/8

N2 - A density functional investigation of the x-ray emission spectrum of NO adsorbed on Ru(001) has been carried out using model cluster calculations. The dipole matrix elements governing the emission probability were evaluated in the frozen ground-state approximation. The resulting simulated spectra exhibit all characteristic features of the experimental data. A detailed analysis of the electronic structure of the model clusters permits a complete rationalization of all observed trends. Furthermore, a picture of the surface chemical bond results in which the classical Blyholder frontier orbital model is extended to a three-orbital description for both the π and σ interactions. Comparison of different adsorption sites reveals that threefold coordinated NO features a stronger orbital interaction with the substrate than NO adsorbed in an on-top position.

AB - A density functional investigation of the x-ray emission spectrum of NO adsorbed on Ru(001) has been carried out using model cluster calculations. The dipole matrix elements governing the emission probability were evaluated in the frozen ground-state approximation. The resulting simulated spectra exhibit all characteristic features of the experimental data. A detailed analysis of the electronic structure of the model clusters permits a complete rationalization of all observed trends. Furthermore, a picture of the surface chemical bond results in which the classical Blyholder frontier orbital model is extended to a three-orbital description for both the π and σ interactions. Comparison of different adsorption sites reveals that threefold coordinated NO features a stronger orbital interaction with the substrate than NO adsorbed in an on-top position.

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DO - 10.1063/1.479232

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ER -

Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)

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