To clarify the physical picture of adsorbate ionization, the ligand core-hole spectra of a NiCO cluster used as a model of the CO/Ni(100) chemisorption system were obtained by large scale ab initio configuration interaction calculations. The computed C1s and O1s spectra are consistent with the experimental finding for the CO/Ni(100)c(2×2) system. The results support the picture that the screening mechanism of the core hole on the ligand atoms is dominantly metal-ligand π→π* charge transfer.
Core hole screening in chemisorption systems: Role of metal-adsorbate π→π* charge transfer
TARANTELLI, Francesco
1996
Abstract
To clarify the physical picture of adsorbate ionization, the ligand core-hole spectra of a NiCO cluster used as a model of the CO/Ni(100) chemisorption system were obtained by large scale ab initio configuration interaction calculations. The computed C1s and O1s spectra are consistent with the experimental finding for the CO/Ni(100)c(2×2) system. The results support the picture that the screening mechanism of the core hole on the ligand atoms is dominantly metal-ligand π→π* charge transfer.File in questo prodotto:
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