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• W2090633460 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(2ifmmodetimeselsetexttimesfi{}2) system. The results support the picture that the screening mechanism of the core hole on the ligand atoms is dominantly metal-ligand ensuremath{pi}ensuremath{rightarrow}ensuremath{pi}* charge transfer. textcopyright{} 1996 The American Physical Society." @default.
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• W2090633460 date "1996-10-15" @default.
• W2090633460 modified "2023-10-17" @default.
• W2090633460 title "Core hole screening in chemisorption systems: Role of metal-adsorbate π→π* charge transfer" @default.
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• W2090633460 doi "https://doi.org/10.1103/physrevb.54.10405" @default.
• W2090633460 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9984835" @default.
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