Main and Satellite Features in the Ni 2p XPS of NiO

Bagus, Paul S.; Nelin, Connie J.; Brundle, C. Richard.; Crist, B. Vincent; Ilton, Eugene S.; Lahiri, Nabajit; Rosso, Kevin M.

doi:10.1021/acs.inorgchem.2c02549

Main and Satellite Features in the Ni 2p XPS of NiO

Journal Article · Wed Nov 02 00:00:00 UTC 2022 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.2c02549· OSTI ID:1903482

^[1]; Nelin, Connie J. ^[2]; Brundle, C. Richard. ^[3]; Crist, B. Vincent ^[4]; ^[5]; ^[5]; ^[5]

Univ. of North Texas, Denton, TX (United States)
Consultant, Austin, TX (United States)
C. R. Brundle and Associates, Soquel, CA (United States)
XPS Library, Salem, OR (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

The origin and assignment of the complex main and satellite XPS features of the cations in ionic compounds has been the subject of extensive theoretical studies using different methods. There is agreement that within a molecular orbital model one needs to take into account different types of configurations. Specifically, those where a core electron is removed but no other configuration changes are made and those where in addition to ionization there are also shake or charge transfer changes to the ionic configuration. However, there are strong disagreements about the assignment of XPS features to these configurations. The present work is directed toward resolving the origin of main and satellite features for the Ni 2p XPS of NiO based on ab initio molecular orbital wavefunctions for a cluster model of NiO. A major problem in earlier ab initio XPS studies of ionic compounds has been the use of a common set of orbitals that was not able to properly describe all the ionic configurations that contribute to the full XPS spectra. This is resolved in the present work by using orbitals that are optimized for averages of the occupations of the different configurations that contribute to the XPS. The approach of using State Averaged orbitals is validated through comparisons between different averages and through use of higher order excitations in the wavefunctions for the ionic states. It represents a major extension of our earlier work on the main and satellite features of the Fe 2p XPS of Fe₂O₃ and proves the reliability and the generality of the assignments of the character and origin of the different features of the XPS obtained with orbitals optimized for State Averages. These molecular orbital methods permit the characterization of the ionic states in terms of the importance of shake excitations and of the coupling of ionization of 2p_1/2 and 2p_3/2 spin-orbit split sub shells. Further, the work lays the foundation for definitive assignments of the character of main and satellite XPS features and points to their origin in the electronic structure of the material.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1903482

Report Number(s):: PNNL-SA-179292

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 45 Vol. 61; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Main and Satellite Features in the Ni 2p XPS of NiO

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