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

X射线光电子能谱 离子键合 化学 非阻塞I/O 从头算 原子轨道 卫星 分子轨道 电离能 从头算量子化学方法 电子结构 谱线 基准集 电离 计算化学 化学物理 离子 原子物理学 电子 密度泛函理论 分子 核磁共振 物理 量子力学 天文 有机化学 催化作用 生物化学
作者
Paul S. Bagus,Connie J. Nelin,C. R. Brundle,B. Vincent Crist,Eugene S. Ilton,Nabajit Lahiri,Kevin M. Rosso
出处
期刊:Inorganic Chemistry [American Chemical Society]
卷期号:61 (45): 18077-18094 被引量:52
标识
DOI:10.1021/acs.inorgchem.2c02549
摘要

The origin and assignment of the complex main and satellite X-ray photoelectron spectroscopy (XPS) features of the cations in ionic compounds have 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 wave functions (WFs) 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 (SA) orbitals is validated through comparisons between different averages and through use of higher order excitations in the WFs 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 SAs. 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 2p1/2 and 2p3/2 spin–orbit split sub shells. 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.
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