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DFT Simulation of Electron Spectra for Auger Electron and Photoelectron Spectra of Lithium Compounds

  • Structure of Matter and Quantum Chemistry
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Abstract

(Li, O, F)-Auger electron, and X-ray photoelectron spectra (AES, VXPS) of solid lithium compounds (Li metal, LiCl, LiF, Li2O) are simulated by deMon density functional theory (DFT) calculations using the model molecules of the unit cell. Calculated valence XPS, core-electron binding energies (CEBE)s, and Li-, O-, and F-KVV AES for the substances correspond considerably well to experimental results. For the calculation of VXPS, the observed spectra of Li2O pellet with chemisorbed CO2 almost show agreement with simulation curve of the valence XPS according to the model for the 1/1 ratio of Li2O/Li2CO3. In the case of AES calculation, we analyze the experimental AES with our modified Auger electron kinetic energy calculation method which corresponds to the two final-state holes at the ground state and at the transition-state in DFT calculation by removing 1 and 2 electrons, respectively. Experimental KVV AES of the Li atom, and (O, F) KVV AES of (Li2O and LiF) in the substances almost agree well to the AES calculated with maximum kinetic energies at the ground state, and at the transition-state, respectively.

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Authors and Affiliations

  1. Research Institute for Science and Technology, Tokyo University of Science, 1-3, Kagurazaka, Shinjuku-ku, 162-8601, Japan

    K. Endo

  2. Analysis Evaluation Division, Foundation for Promotion of Material Science and Technology, 1-18-6 Kitami, Setagaya-ku, 157-0067, Japan

    K. Sakuramoto, Y. Sato & K. Akutsu

  3. Tsukuba R&D Center, Mitsubishi Paper Mills, Ltd., Wadai Tsukuba, 300-4247, Japan

    K. Hyodo & K. Takaoka

  4. National Institute of Advanced Industrial Science and Technology (AIST), Moriyama-ku, Nagoya, 463-8560, Japan

    K. Goto

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  1. K. Endo
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  2. K. Sakuramoto
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  3. K. Hyodo
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  4. K. Takaoka
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  7. K. Goto
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Correspondence to K. Endo.

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Endo, K., Sakuramoto, K., Hyodo, K. et al. DFT Simulation of Electron Spectra for Auger Electron and Photoelectron Spectra of Lithium Compounds. Russ. J. Phys. Chem. 90, 817–826 (2016). https://doi.org/10.1134/S0036024416040099

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  • DOI: https://doi.org/10.1134/S0036024416040099

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