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...
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Veröffentlicht in: | The Journal of chemical physics 1999-09, Vol.111 (10), p.4704-4713 |
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Hauptverfasser: | , , , , , , , , , , , |
Format: | Artikel |
Sprache: | eng |
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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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.479232 |