Photoionization Cross-Sections of the Ground and Excited Valence Electrons of Lanthanoids for the Study of Electronic Structure of Materials by X-ray Photoelectron Spectroscopy and Spectrum Calculation of Cluster Ce63O216

IF 0.9 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
V. G. Yarzhemskii, Yu. A. Teterin, M. V. Ryzhkov, A. Yu. Teterin
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引用次数: 0

Abstract

Photoionization cross-sections of atomic shells are essential for studying the electronic structure of materials using X-ray photoelectron spectroscopy. In the chemical bonding of lanthanoids with other atoms, electrons from both the ground-state configurations and excited states participate. However, existing tables only include photoionization cross-sections for the ground-state configurations of lanthanoids. In this work, photoionization cross-sections were calculated for both the ground and, for the first time, the excited states of lanthanoid atoms for photon energies of 1253.6 and 1486.6 eV. The calculations were based on relativistic wavefunctions of the self-consistent field obtained using the Dirac–Fock method. The application of these results to experimental X-ray photoelectron spectra of lanthanoid compounds is discussed, exemplified by the experimental spectrum of CeO2 and the first calculated spectrum of cluster Ce63O219.

Abstract Image

用x射线光电子能谱和Ce63O216团簇光谱学研究材料电子结构的类镧系物质的基价电子和激发态价电子的光离截面
原子壳层的光电离截面是利用x射线光电子能谱研究材料电子结构所必需的。在类镧与其他原子的化学键合中,来自基态构型和激发态的电子都参与其中。然而,现有的表格只包括类镧的基态构型的光电离截面。在这项工作中,我们计算了在光子能量为1253.6 eV和1486.6 eV时,类镧原子的基态和激发态的光电离截面。计算基于Dirac-Fock法得到的自洽场的相对论波函数。以CeO2的实验光谱和Ce63O219团簇的第一次计算光谱为例,讨论了这些结果在类镧系化合物x射线光电子能谱中的应用。
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来源期刊
Inorganic Materials
Inorganic Materials 工程技术-材料科学:综合
CiteScore
1.40
自引率
25.00%
发文量
80
审稿时长
3-6 weeks
期刊介绍: Inorganic Materials is a journal that publishes reviews and original articles devoted to chemistry, physics, and applications of various inorganic materials including high-purity substances and materials. The journal discusses phase equilibria, including P–T–X diagrams, and the fundamentals of inorganic materials science, which determines preparatory conditions for compounds of various compositions with specified deviations from stoichiometry. Inorganic Materials is a multidisciplinary journal covering all classes of inorganic materials. The journal welcomes manuscripts from all countries in the English or Russian language.
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