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

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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; Rubensson, Jan-Erik; Schmitt, Thorsten; Strocov, Vladimir N.; Zhou, Kejin; Iannuzzi, Marcella; Föhlisch, Alexander; Odelius, Michael; Pietzsch, Annette.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 95, No. 14, 144301, 05.04.2017.

Research output: Contribution to journalArticle

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Ertan, E, Kimberg, V, Gel'mukhanov, F, Hennies, F, Rubensson, J-E, Schmitt, T, Strocov, VN, Zhou, K, Iannuzzi, M, Föhlisch, A, Odelius, M & Pietzsch, A 2017, 'Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite', Physical Review B - Condensed Matter and Materials Physics, vol. 95, no. 14, 144301. https://doi.org/10.1103/PhysRevB.95.144301

APA

CBE

Ertan E, Kimberg V, Gel'mukhanov F, Hennies F, Rubensson J-E, Schmitt T, Strocov VN, Zhou K, Iannuzzi M, Föhlisch A, Odelius M, Pietzsch A. 2017. Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite. Physical Review B - Condensed Matter and Materials Physics. 95(14). https://doi.org/10.1103/PhysRevB.95.144301

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Ertan, Emelie ; Kimberg, Victor ; Gel'mukhanov, Faris ; Hennies, Franz ; Rubensson, Jan-Erik ; Schmitt, Thorsten ; Strocov, Vladimir N. ; Zhou, Kejin ; Iannuzzi, Marcella ; Föhlisch, Alexander ; Odelius, Michael ; Pietzsch, Annette. / Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite. In: Physical Review B - Condensed Matter and Materials Physics. 2017 ; Vol. 95, No. 14.

RIS

TY - JOUR

T1 - Theoretical simulations of oxygen K -edge resonant inelastic x-ray scattering of kaolinite

AU - Ertan, Emelie

AU - Kimberg, Victor

AU - Gel'mukhanov, Faris

AU - Hennies, Franz

AU - Rubensson, Jan-Erik

AU - Schmitt, Thorsten

AU - Strocov, Vladimir N.

AU - Zhou, Kejin

AU - Iannuzzi, Marcella

AU - Föhlisch, Alexander

AU - Odelius, Michael

AU - Pietzsch, Annette

PY - 2017/4/5

Y1 - 2017/4/5

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85017112786&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.95.144301

DO - 10.1103/PhysRevB.95.144301

M3 - Article

VL - 95

JO - Physical Review B - Condensed Matter and Materials Physics

T2 - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

SN - 1550-235X

IS - 14

M1 - 144301

ER -