Issue 16, 2000

Multiple-scattering approach to near-edge X-ray absorption fine structure of CO/NiO(100) and NO/NiO(100)

Abstract

The carbon and nitrogen 1s near-edge X-ray absorption fine structure (NEXAFS) of CO/NiO(100) and NO/NiO(100) were calculated by the multiple-scattering cluster (MSC) method. The calculation shows that the shape resonance in C 1s NEXAFS spectra is attributed to the photoelectron scattered between the carbon atom and the substrate, and the weak features near the π-resonance are caused by the shake-up effect. R-factor calculation demonstrates for the first time that the CO molecule is adsorbed at the asymmetric bridge site of the NiO(100) surface; the adsorption height of the carbon atom in the CO molecule is equal to 0.31±0.01 nm. Our MSC calculation supports former ab initio studies and the experimental results, i.e., CO/NiO(100) is a physisorption system, while NO/NiO(100) is a weak chemisorption system.

Article information

Article type
Paper
Submitted
02 Mar 2000
Accepted
15 Jun 2000
First published
20 Jul 2000

Phys. Chem. Chem. Phys., 2000,2, 3571-3575

Multiple-scattering approach to near-edge X-ray absorption fine structure of CO/NiO(100) and NO/NiO(100)

F. Zhuang, J. C. Tang, J. P. He and L. Wang, Phys. Chem. Chem. Phys., 2000, 2, 3571 DOI: 10.1039/B001712O

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