Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

Kristjan Kunnus (), Morgane Vacher, Tobias C. B. Harlang, Kasper S. Kjær, Kristoffer Haldrup, Elisa Biasin, Tim B. Driel, Mátyás Pápai, Pavel Chabera, Yizhu Liu, Hideyuki Tatsuno, Cornelia Timm, Erik Källman, Mickaël Delcey, Robert W. Hartsock, Marco E. Reinhard, Sergey Koroidov, Mads G. Laursen, Frederik B. Hansen, Peter Vester, Morten Christensen, Lise Sandberg, Zoltán Németh, Dorottya Sárosiné Szemes, Éva Bajnóczi, Roberto Alonso-Mori, James M. Glownia, Silke Nelson, Marcin Sikorski, Dimosthenis Sokaras, Henrik T. Lemke, Sophie E. Canton, Klaus B. Møller, Martin M. Nielsen, György Vankó, Kenneth Wärnmark, Villy Sundström, Petter Persson, Marcus Lundberg, Jens Uhlig and Kelly J. Gaffney ()
Additional contact information
Kristjan Kunnus: Stanford University
Morgane Vacher: Uppsala University
Tobias C. B. Harlang: Lund University
Kasper S. Kjær: Stanford University
Kristoffer Haldrup: Technical University of Denmark
Elisa Biasin: Stanford University
Tim B. Driel: LCLS, SLAC National Accelerator Laboratory
Mátyás Pápai: Technical University of Denmark
Pavel Chabera: Lund University
Yizhu Liu: Lund University
Hideyuki Tatsuno: Lund University
Cornelia Timm: Lund University
Erik Källman: Uppsala University
Mickaël Delcey: Uppsala University
Robert W. Hartsock: Stanford University
Marco E. Reinhard: Stanford University
Sergey Koroidov: Stanford University
Mads G. Laursen: Technical University of Denmark
Frederik B. Hansen: Technical University of Denmark
Peter Vester: Technical University of Denmark
Morten Christensen: Technical University of Denmark
Lise Sandberg: Technical University of Denmark
Zoltán Németh: Wigner Research Centre for Physics, Hungarian Academy of Sciences
Dorottya Sárosiné Szemes: Wigner Research Centre for Physics, Hungarian Academy of Sciences
Éva Bajnóczi: Wigner Research Centre for Physics, Hungarian Academy of Sciences
Roberto Alonso-Mori: LCLS, SLAC National Accelerator Laboratory
James M. Glownia: LCLS, SLAC National Accelerator Laboratory
Silke Nelson: LCLS, SLAC National Accelerator Laboratory
Marcin Sikorski: LCLS, SLAC National Accelerator Laboratory
Dimosthenis Sokaras: SSRL, SLAC National Accelerator Laboratory
Henrik T. Lemke: LCLS, SLAC National Accelerator Laboratory
Sophie E. Canton: ELI-ALPS, ELI-HU Non-Profit Ltd.
Klaus B. Møller: Technical University of Denmark
Martin M. Nielsen: Technical University of Denmark
György Vankó: Wigner Research Centre for Physics, Hungarian Academy of Sciences
Kenneth Wärnmark: Lund University
Villy Sundström: Lund University
Petter Persson: Lund University
Marcus Lundberg: Uppsala University
Jens Uhlig: Lund University
Kelly J. Gaffney: Stanford University

Nature Communications, 2020, vol. 11, issue 1, 1-11

Abstract: Abstract The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive materials. Disentangling these dynamics remains a critical goal for understanding photoactive materials. Here we investigate the photoinduced dynamics of the [Fe(bmip)2]2+ photosensitizer, where bmip = 2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine, with simultaneous femtosecond-resolution Fe Kα and Kβ X-ray emission spectroscopy (XES) and X-ray solution scattering (XSS). This measurement shows temporal oscillations in the XES and XSS difference signals with the same 278 fs period oscillation. These oscillations originate from an Fe-ligand stretching vibrational wavepacket on a triplet metal-centered (3MC) excited state surface. This 3MC state is populated with a 110 fs time constant by 40% of the excited molecules while the rest relax to a 3MLCT excited state. The sensitivity of the Kα XES to molecular structure results from a 0.7% average Fe-ligand bond length shift between the 1 s and 2p core-ionized states surfaces.

Date: 2020
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DOI: 10.1038/s41467-020-14468-w

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