New interpretation of the core hole spectra of CO and N2 adsorbed on a Ni metal surface
1992; Elsevier BV; Volume: 269-270; Linguagem: Inglês
10.1016/0039-6028(92)91259-e
ISSN1879-2758
Autores Tópico(s)Electron and X-Ray Spectroscopy Techniques
ResumoWe performed the ab initio 2h2p/3h2p Cl calculations of core hole spectra of NiCO and NiN2 using an extended basis set. The main line satellite line energy separations and intensity ratios of the new high-resolution XPS core hole spectra of the CO/Ni(100) and N2/Ni(100) systems are well reproduced by the present calculations. We give a new interpretation of the 2.1, 5.5 and 8.5 eV satellite lines. For the N2/Ni(100) system, the present calculations confirm the interpretation that the N core peak splitting is due to two inequivalent N atoms and the binding energy of the outer N atom is smaller than the inner N atom. For the weakly coupled N2/Ni system where the π bonding is much weaker than for the strongly coupled CO/Ni system, the σ to σ∗ shakeup excitation associated with the local metal configurational changes becomes more significant. The importance of this σ screening is pointed out.
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