Journal
X-RAY SPECTROMETRY
Volume -, Issue -, Pages -Publisher
WILEY
DOI: 10.1002/xrs.3322
Keywords
DFT calculations; tender X-ray range; X-ray emission spectroscopy
Categories
Funding
- RADIATE
- HORIZON 2020
- European Regional Development Fund
- [824096]
- [KK.01.1.1.07.0058]
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Valence-to-core K x-ray emission spectroscopy is a powerful analytical technique used to study the electronic structure of third-row elements in complex bulk materials. In this study, VtC x-ray emission spectra of sulfur and chlorine compounds were obtained using laboratory equipment and MeV proton excitation. The experimental results were compared with theoretical calculations and showed good agreement in most cases, with some discrepancies attributed to K and M shell ionization induced by MeV protons. Further experiments confirmed the presence of KM ionization satellite lines.
The valence-to-core (VtC) K x-ray emission spectroscopy (XES) in the tender x-ray range is emerging as a powerful analytical technique used to study the electronic structure of third-row elements within complex bulk materials. With dedicated tender x-ray emission spectrometer coupled with laboratory excitation source, such analysis can be successfully performed also in a smaller lab. In this work, we have gathered VtC x-ray emission spectra of several sulfur and chlorine compounds measured previously in our home lab using Johansson type tender x-ray emission spectrometer and MeV proton excitation. Measured spectra are compared to the results of one-electron density functional theory (DFT) calculations. Theoretical spectra were found in good agreement with the experimental data with few exceptions where systematic discrepancies were observed. The latter was attributed to the simultaneous K and M shell ionization induced by MeV protons, which is not included in the one-electron DFT theoretical framework. In order to confirm this also experimentally, VtC x-ray emission spectra of few selected S and Cl compounds induced with three different proton energies were recorded yielding characteristic KM ionization satellite lines, confirmed by their emission energies as well as the dependence of their relative intensity on proton energy.
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