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Microsc Microanal. 2016 Feb;22(1):219-29. doi: 10.1017/S1431927615015603.

Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.

Author information

1
1Department of Materials Engineering,McGill University,Montreal,H3A 0C5,Canada.
2
2Departments of Chemistry and Physics,College of Natural Sciences,University of Puerto Rico,San Juan,PR 00936,USA.
3
3Department of Physics,College of Natural Sciences,University of Puerto Rico,San Juan,PR 00936,USA.

Abstract

A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

KEYWORDS:

Monte Carlo simulations; density functional theory; electron energy-loss near-edge structure; electron energy-loss spectroscopy

PMID:
26914999
DOI:
10.1017/S1431927615015603
[Indexed for MEDLINE]

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