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Final state effects for the core-level XPS spectra of NiO

✍ Scribed by Paul S. Bagus; Gianfranco Pacchioni; Fulvio Parmigiani

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 649 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89049-n

No coin nor oath required. For personal study only.

✦ Synopsis

Ionization of the Ni 3s core level in NiO has been studied using ab initio wavefunctions for an Ni06 cluster model. Three important fmal state effects are studied: (1) ligand to Ni 3d charge transfer, (2) exchange coupling of the ionized core level within the open 3d shell; and (3) atomic correlation effects among the metal 3s, 3p, and 3d shells. Analysis of the cluster wavefunctions shows that these mechanisms are strongly coupled and must be treated on an equal footing. The ligand to metal charge transfer is often fractional. i.e. intermediate between 0 and 1.

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