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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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 languageEnglish
Pages (from-to)4704-4713
Number of pages10
JournalJournal of Chemical Physics
Issue number10
StatePublished - 8 Sep 1999


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