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

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• 作者：K. Endo ; K. Sakuramoto ; K. Hyodo ; K. Takaoka…
• 关键词：Li ; compounds ; VXPS ; UPS ; (Li ; O ; F)—AES ; two kinetic energies
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：90
• 期：4
• 页码：817-826
• 全文大小：584 KB
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• 作者单位：K. Endo (1)
  K. Sakuramoto (2)
  K. Hyodo (3)
  K. Takaoka (3)
  Y. Sato (2)
  K. Akutsu (2)
  K. Goto (4)
  
  1. Research Institute for Science and Technology, Tokyo University of Science, 1-3, Kagurazaka, Shinjuku-ku, 162-8601, Japan
  2. Analysis Evaluation Division, Foundation for Promotion of Material Science and Technology, 1-18-6 Kitami, Setagaya-ku, 157-0067, Japan
  3. Tsukuba R&D Center, Mitsubishi Paper Mills, Ltd., Wadai Tsukuba, 300-4247, Japan
  4. National Institute of Advanced Industrial Science and Technology (AIST), Moriyama-ku, Nagoya, 463-8560, Japan
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1531-863X

文摘

(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.