Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations

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• 作者：Kazunaka Endo
• 关键词：KVV spectrum ; 2nd periodic atom ; kinetic energies ; DFT calculation
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：90
• 期：2
• 页码：390-398
• 全文大小：743 KB
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• 作者单位：Kazunaka Endo (1)
  
  1. Research Institute for Science and Technology, Tokyo University of Science, 1-3, Kagurazaka, Shinjuku-ku, 162-8601, 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

In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO₂, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations. Keywords KVV spectrum 2nd periodic atom kinetic energies DFT calculation