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Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite

Ertan, Emelie; Kimberg, Victor; Gel'mukhanov, Faris; Hennies, Franz LU ; Rubensson, Jan-Erik; Schmitt, Thorsten LU ; Strocov, Vladimir N.; Zhou, Kejin; Iannuzzi, Marcella and Föhlisch, Alexander, et al. (2017) In Physical Review B - Condensed Matter and Materials Physics 95(14).
Abstract

Near-edge x-ray absorption fine structure (NEXAFS) and resonant inelastic x-ray scattering (RIXS) measurements at the oxygen K edge were combined with theoretical spectrum simulations, based on periodic density functional theory and nuclear quantum dynamics, to investigate the electronic structure and chemical bonding in kaolinite Al2Si2O5(OH)4. We simulated NEXAFS spectra of all crystallographically inequivalent oxygen atoms in the crystal and RIXS spectra of the hydroxyl groups. Detailed insight into the ground-state potential energy surface of the electronic states involved in the RIXS process were accessed by analyzing the vibrational excitations, induced by the core excitation, in quasielastic scattering back to the electronic... (More)

Near-edge x-ray absorption fine structure (NEXAFS) and resonant inelastic x-ray scattering (RIXS) measurements at the oxygen K edge were combined with theoretical spectrum simulations, based on periodic density functional theory and nuclear quantum dynamics, to investigate the electronic structure and chemical bonding in kaolinite Al2Si2O5(OH)4. We simulated NEXAFS spectra of all crystallographically inequivalent oxygen atoms in the crystal and RIXS spectra of the hydroxyl groups. Detailed insight into the ground-state potential energy surface of the electronic states involved in the RIXS process were accessed by analyzing the vibrational excitations, induced by the core excitation, in quasielastic scattering back to the electronic ground state. In particular, we find that the NEXAFS pre-edge is dominated by features related to OH groups within the silica and alumina sheets, and that the vibrational progression in RIXS can be used to selectively probe vibrational modes of this subclass of OH groups. The signal is dominated by the OH stretching mode, but also other lower vibrational degrees of freedom, mainly hindered rotational modes, contribute to the RIXS signal.

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publication status
published
subject
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Physical Review B - Condensed Matter and Materials Physics
volume
95
issue
14
publisher
American Physical Society
external identifiers
  • scopus:85017112786
  • wos:000399382500002
ISSN
1098-0121
DOI
10.1103/PhysRevB.95.144301
language
English
LU publication?
yes
id
6a0348a1-9424-4d67-9f12-7d16b5956cc6
date added to LUP
2017-04-26 15:56:39
date last changed
2017-09-18 13:33:26
@article{6a0348a1-9424-4d67-9f12-7d16b5956cc6,
  abstract     = {<p>Near-edge x-ray absorption fine structure (NEXAFS) and resonant inelastic x-ray scattering (RIXS) measurements at the oxygen K edge were combined with theoretical spectrum simulations, based on periodic density functional theory and nuclear quantum dynamics, to investigate the electronic structure and chemical bonding in kaolinite Al2Si2O5(OH)4. We simulated NEXAFS spectra of all crystallographically inequivalent oxygen atoms in the crystal and RIXS spectra of the hydroxyl groups. Detailed insight into the ground-state potential energy surface of the electronic states involved in the RIXS process were accessed by analyzing the vibrational excitations, induced by the core excitation, in quasielastic scattering back to the electronic ground state. In particular, we find that the NEXAFS pre-edge is dominated by features related to OH groups within the silica and alumina sheets, and that the vibrational progression in RIXS can be used to selectively probe vibrational modes of this subclass of OH groups. The signal is dominated by the OH stretching mode, but also other lower vibrational degrees of freedom, mainly hindered rotational modes, contribute to the RIXS signal.</p>},
  articleno    = {144301},
  author       = {Ertan, Emelie and Kimberg, Victor and Gel'mukhanov, Faris and Hennies, Franz and Rubensson, Jan-Erik and Schmitt, Thorsten and Strocov, Vladimir N. and Zhou, Kejin and Iannuzzi, Marcella and Föhlisch, Alexander and Odelius, Michael and Pietzsch, Annette},
  issn         = {1098-0121},
  language     = {eng},
  month        = {04},
  number       = {14},
  publisher    = {American Physical Society},
  series       = {Physical Review B - Condensed Matter and Materials Physics},
  title        = {Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite},
  url          = {http://dx.doi.org/10.1103/PhysRevB.95.144301},
  volume       = {95},
  year         = {2017},
}