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  Direct observation of nuclear reorganization driven by ultrafast spin transitions

Jiang, Y., Liu, L. C., Sarracini, A., Krawczyk, K. M., Wentzell, J. S., Lu, C., et al. (2020). Direct observation of nuclear reorganization driven by ultrafast spin transitions. Nature Communications, 11(1): 1530. doi:10.1038/s41467-020-15187-y.

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 Creators:
Jiang, Y.1, Author           
Liu, L. C.2, Author
Sarracini, A.2, Author
Krawczyk, K. M.2, Author
Wentzell, J. S.2, Author
Lu, C.2, Author
Field, E. L.2, Author
Matar, S. F.3, Author
Gawelda, W.4, 5, Author
Müller-Werkmeister, H. M.6, Author
Miller, R. J. D.1, 2, Author           
Affiliations:
1Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
2Departments of Chemistry and Physics, University of Toronto, ou_persistent22              
3Lebanese German University, LGU, Sahel-Alma Campus, ou_persistent22              
4European XFEL, ou_persistent22              
5Faculty of Physics, Adam Mickiewicz University, ou_persistent22              
6Institute of Chemistry, University of Potsdam, ou_persistent22              

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 Abstract: One of the most basic molecular photophysical processes is that of spin transitions and intersystem crossing between excited states surfaces. The change in spin states affects the spatial distribution of electron density through the spin orbit coupling interaction. The subsequent nuclear reorganization reports on the full extent of the spin induced change in electron distribution, which can be treated similarly to intramolecular charge transfer with effective reaction coordinates depicting the spin transition. Here, single-crystal [FeII(bpy)3] (PF6)2, a prototypical system for spin crossover (SCO) dynamics, is studied using ultrafast electron diffraction in the single-photon excitation regime. The photoinduced SCO dynamics are resolved, revealing two distinct processes with a (450 ± 20)-fs fast component and a (2.4 ± 0.4)-ps slow component. Using principal component analysis, we uncover the key structural modes, ultrafast Fe–N bond elongations coupled with ligand motions, that define the effective reaction coordinate to fully capture the relevant molecular reorganization.

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Language(s): eng - English
 Dates: 2019-07-032020-02-112020-03-23
 Publication Status: Published online
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 Rev. Type: Peer
 Identifiers: DOI: 10.1038/s41467-020-15187-y
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Grant ID : 623994
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)
Project name : We thank A. Hauser, E. Collet, and D. Zhang for helpful discussions. This research was supported by the Max Planck Society and the excellence cluster “The Hamburg Centre for Ultrafast Imaging–Structure, Dynamics and Control of Matter at the Atomic Scale” of the Deutsche Forschungsgemeinschaft (R.J.D.M.), the Natural Sciences and Engineering Research Council of Canada (NSERC; L.L., R.J.D.M.), and the People Programme (Marie Curie Actions) of the European’s Seventh Framework Programme (FP7/2007–2013) under REA grant agreement No. 623994 (H.M.M.-W.). W.G. acknowledges the financial support from European XFEL GmbH and partial support from the National Science Centre (NCN) in Poland under SONATA BIS 6 grant No. 2016/22/E/ST4/00543. S.F.M. acknowledges Gaussian 09 calculations on the MCIA clusters of the University of Bordeaux.
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Title: Nature Communications
  Abbreviation : Nat. Commun.
Source Genre: Journal
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Publ. Info: London : Nature Publishing Group
Pages: - Volume / Issue: 11 (1) Sequence Number: 1530 Start / End Page: - Identifier: ISSN: 2041-1723
CoNE: https://pure.mpg.de/cone/journals/resource/2041-1723