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

Research output: Contribution to journalArticle


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.


  • Emelie Ertan
  • Victor Kimberg
  • Faris Gel'mukhanov
  • Franz Hennies
  • Jan-Erik Rubensson
  • Thorsten Schmitt
  • Vladimir N. Strocov
  • Kejin Zhou
  • Marcella Iannuzzi
  • Alexander Föhlisch
  • Michael Odelius
  • Annette Pietzsch
External organisations
  • KTH Royal Institute of Technology
  • Uppsala University
  • Stockholm University
  • Siberian Federal University
  • Paul Scherrer Institute
  • Diamond Light Source
  • University of Zurich
  • Helmholtz-Zentrum Berlin for Materials and Energy
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Atom and Molecular Physics and Optics
Original languageEnglish
Article number144301
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number14
Publication statusPublished - 2017 Apr 5
Publication categoryResearch