{"title":"Embedding of cluster models of oxides: Implications for XPS predictions","authors":"Paul S. Bagus , Connie J. Nelin","doi":"10.1016/j.elspec.2024.147511","DOIUrl":null,"url":null,"abstract":"<div><div>The importance of embedding cluster models of NiO that are used to predict and analyze the Ni 2p XPS spectra in this compound is studied. The XPS obtained with an isolated NiO<sub>6</sub> cluster are compared with those obtained with the cluster embedded in a point charge field designed to reproduce the Madelung potential of the crystal. It is found that there is a remarkable and possibly unexpected similarity between the theoretical XPS spectra with and without point charge embedding. It is believed that this can be expected to be a general conclusion relevant for the XPS of other ionic compounds.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"278 ","pages":"Article 147511"},"PeriodicalIF":1.5000,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Electron Spectroscopy and Related Phenomena","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S036820482400094X","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/12/15 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
引用次数: 0
Abstract
The importance of embedding cluster models of NiO that are used to predict and analyze the Ni 2p XPS spectra in this compound is studied. The XPS obtained with an isolated NiO6 cluster are compared with those obtained with the cluster embedded in a point charge field designed to reproduce the Madelung potential of the crystal. It is found that there is a remarkable and possibly unexpected similarity between the theoretical XPS spectra with and without point charge embedding. It is believed that this can be expected to be a general conclusion relevant for the XPS of other ionic compounds.
期刊介绍：
The Journal of Electron Spectroscopy and Related Phenomena publishes experimental, theoretical and applied work in the field of electron spectroscopy and electronic structure, involving techniques which use high energy photons (>10 eV) or electrons as probes or detected particles in the investigation.
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