FINAL-STATE EFFECTS FOR THE CORE-LEVEL XPS SPECTRA OF NIO

被引：55

作者：

BAGUS, PS

PACCHIONI, G

PARMIGIANI, F

机构：

[1] IBM Research Division, Almaden Research Center, San Jose, CA 95120-6099

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(93)89049-N

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ionization of the Ni 3s core level in NiO has been studied using ab initio wavefunctions for an NiO6 cluster model. Three important final state effects are studied: (I ) 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 wave-functions 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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页码：569 / 574

页数：6

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