DFT Simulation of Electron Spectra for Auger Electron and Photoelectron Spectra of Lithium Compounds
- Authors: Endo K.1, Sakuramoto K.2, Hyodo K.3, Takaoka K.3, Sato Y.2, Akutsu K.2, Goto K.4
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Affiliations:
- Research Institute for Science and Technology
- Analysis Evaluation Division
- Tsukuba R&D Center
- National Institute of Advanced Industrial Science and Technology (AIST)
- Issue: Vol 90, No 4 (2016)
- Pages: 817-826
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168054
- DOI: https://doi.org/10.1134/S0036024416040099
- ID: 168054
Cite item
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.
Keywords
About the authors
K. Endo
Research Institute for Science and Technology
Author for correspondence.
Email: endo_kz@nifty.com
Japan, 1-3, Kagurazaka, Shinjuku-ku, 162-8601
K. Sakuramoto
Analysis Evaluation Division
Email: endo_kz@nifty.com
Japan, 1-18-6 Kitami, Setagaya-ku, 157-0067
K. Hyodo
Tsukuba R&D Center
Email: endo_kz@nifty.com
Japan, Wadai Tsukuba, 300-4247
K. Takaoka
Tsukuba R&D Center
Email: endo_kz@nifty.com
Japan, Wadai Tsukuba, 300-4247
Y. Sato
Analysis Evaluation Division
Email: endo_kz@nifty.com
Japan, 1-18-6 Kitami, Setagaya-ku, 157-0067
K. Akutsu
Analysis Evaluation Division
Email: endo_kz@nifty.com
Japan, 1-18-6 Kitami, Setagaya-ku, 157-0067
K. Goto
National Institute of Advanced Industrial Science and Technology (AIST)
Email: endo_kz@nifty.com
Japan, Moriyama-ku, Nagoya, 463-8560