Core hole screening in chemisorption systems: Role of metal-adsorbate pi->pi* charge transfer

被引：5

作者：

Dobrodey, NV ^{[1
]}

Cederbaum, LS ^{[1
]}

Tarantelli, F ^{[1
]}

机构：

[1] UNIV PERUGIA,DIPARTIMENTO CHIM,I-06123 PERUGIA,ITALY

来源：

PHYSICAL REVIEW B | 1996年 / 54卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.54.10405

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 Cls and O1s spectra are consistent with the experimental finding for the CO/Ni(100)c(2 x 2) system. The results support the picture that the screening mechanism of the core hole on the ligand atoms is dominantly metal-ligand pi --> pi* charge transfer.

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页码：10405 / 10408

页数：4

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