Simulation of molecular Auger spectra using a two-electron Dyson propagator

• Hori Yuta

• Nishida M.

• Lim F.H.

• Ida Tomonori

• Mizuno Motohiro

• 井田 朋智

• 水野 元博

抄録

金沢大学ナノマテリアル研究所 / 金沢大学理工研究域数物科学系

In order to simulate Auger electron spectra (AES), we propose the use of the two-electron Dyson propagator with the shifted denominator approximation (SD2). The double ionization potentials (DIPs) of molecules calculated using the SD2 method have shown good agreement with experimental data. This method can be used to calculate each DIP separately, and reducing the matrix dimensionality into that of only a two-hole configurations. We carried out AES simulations of water (H2O), ethylene (C2H4), and formaldehyde (H2CO) molecules and compared with the observed spectra. Furthermore Auger line shapes of glycine and hydrated glycine molecules were simulated, it found out that the peaks of nitrogen K-LL Auger were broadened due to hydration. From these results, we conclude that the SD2 method is very useful for the calculation of DIPs to investigate the properties of a double ionized molecule. © 2016 Elsevier B.V. All rights reserved.

Embargo Period 24 months

収録刊行物

• Journal of Electron Spectroscopy and Related Phenomena

  Journal of Electron Spectroscopy and Related Phenomena 207 60-64, 2016-02-01

  Elsevier B.V.

キーワード

• Auger electron spectroscopy
• Double ionization potential
• Electron propagator

詳細情報

• CRID: 1390858066767157376
• NII論文ID: 120005741597
• NII書誌ID: AA00697082
• ISSN: 03682048
• DOI: 10.24517/00010759
• Web Site: http://hdl.handle.net/2297/44794
• 本文言語コード: en
• データソース種別:
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