Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 4704-4713
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479232
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