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

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 ex...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 1999-09, Vol.111 (10), p.4704-4713
Hauptverfasser: Staufer, M., Birkenheuer, U., Belling, T., Nörtemann, F., Rösch, N., Stichler, M., Keller, C., Wurth, W., Menzel, D., Pettersson, L. G. M., Föhlisch, A., Nilsson, A.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.479232