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Femtosecond response of polyatomic molecules to ultra-intense hard X-rays
Open accessAbstract
X-ray free-electron lasers enable the investigation of the structure and dynamics of diverse systems, including atoms, molecules, nanocrystals and single bioparticles, under extreme conditions. Many imaging applications that target biological systems and complex materials use hard X-ray pulses with extremely high peak intensities (exceeding 10 20 watts per square centimetre). However, fundamental investigations have focused mainly on the individual response of atoms and small molecules using soft X-rays with much lower intensities. Studies with intense X-ray pulses have shown that irradiated atoms reach a very high degree of ionization, owing to multiphoton absorption, which in a heteronuclear molecular system occurs predominantly locally on a heavy atom (provided that the absorption cross-section of the heavy atom is considerably larger than those of its neighbours) and is followed by efficient redistribution of the induced charge. In serial femtosecond crystallography of biological objects-an application of X-ray free-electron lasers that greatly enhances our ability to determine protein structure-the ionization of heavy atoms increases the local radiation damage that is seen in the diffraction patterns of these objects and has been suggested as a way of phasing the diffraction data. On the basis of experiments using either soft or less-intense hard X-rays, it is thought that the induced charge and associated radiation damage of atoms in polyatomic molecules can be inferred from the charge that is induced in an isolated atom under otherwise comparable irradiation conditions. Here we show that the femtosecond response of small polyatomic molecules that contain one heavy atom to ultra-intense (with intensities approaching 10 20 watts per square centimetre), hard (with photon energies of 8.3 kiloelectronvolts) X-ray pulses is qualitatively different: our experimental and modelling results establish that, under these conditions, the ionization of a molecule is considerably enhanced compared to that of an individual heavy atom with the same absorption cross-section. This enhancement is driven by ultrafast charge transfer within the molecule, which refills the core holes that are created in the heavy atom, providing further targets for inner-shell ionization and resulting in the emission of more than 50 electrons during the X-ray pulse. Our results demonstrate that efficient modelling of X-ray-driven processes in complex systems at ultrahigh intensities is feasible.
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“In particular, it has been shown that at extreme x-ray intensities (exceeding 10 19 W cm -2 ), the ionization of a small molecule can be significantly enhanced via a recurrent charge redistribution resulting in the emission of more than 50 electrons within few tens of fs [87].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [87]
In the citing paper
“Nevertheless, recent theoretical efforts have yielded a quantitative understanding of ionization and fragmentation dynamics for CH 3 I molecules under extremely intense hard x-ray light [87].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [87]
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“By eliminating a key shortcoming of XMDYN, it was possible, utilizing XMOLECULE, to identify a new ionization enhancement mechanism that involves ultrafast electron redistribution through chemical bonds [87].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [87]
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“A first step towards overcoming the molecular electronicstructure challenge in high-intensity x-ray physics is XMOLECULE [87].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [87]
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Cites
Femtosecond X-ray protein nanocrystallography
Chapman, H. N., Fromme, P., Barty, A., White, T. A., Kirian, R. A., Aquila, A., Hunter, M. S., Schulz, J., DePonte, D. P., Weierstall, U., et al. (2011) · Nature · doi:10.1038/nature09750 · Cited by 2,076
Self-citationPotential for biomolecular imaging with femtosecond X-ray pulses
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Single mimivirus particles intercepted and imaged with an X-ray laser
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Self-citationFemtosecond electronic response of atoms to ultra-intense X-rays
Young, L., Kanter, E. P., Krässig, B., Li, Y., March, A. M., Pratt, S. T., Santra, R., Southworth, S. H., Rohringer, N., DiMauro, L. F., et al. (2010) · Nature · doi:10.1038/nature09177 · Cited by 792
Self-citationCreation and diagnosis of a solid-density plasma with an X-ray free-electron laser
Vinko, S. M., Ciricosta, O., Cho, B. I., Engelhorn, K., Chung, H.-K., Brown, C. R. D., Burian, T., Chalupský, J., Falcone, R. W., Graves, C. E., et al. (2012) · Nature · doi:10.1038/nature10746 · Cited by 483
Few-femtosecond time-resolved measurements of X-ray free-electron lasers
Behrens, C., Decker, F.-J., Ding, Y., Dolgashev, V. A., Frisch, J., Huang, Z., Krejcik, P., Loos, H., Lutman, A. A., Maxwell, T., et al. (2014) · Nature Communications · doi:10.1038/ncomms4762 · Cited by 272
Ultra-efficient ionization of heavy atoms by intense X-ray free-electron laser pulses
Rudek, B., Son, S.-K., Foucar, L., Epp, S. W., Erk, B., Hartmann, R., Adolph, M., Andritschke, R., Aquila, A., Berrah, N., et al. (2012) · Nature Photonics · doi:10.1038/nphoton.2012.261 · Cited by 261
Self-citationNonlinear Atomic Response to Intense Ultrashort X Rays
Doumy, G., Roedig, C., Son, S.-K., Blaga, C. I., DiChiara, A. D., Santra, R., Berrah, N., Bostedt, C., Bozek, J. D., Bucksbaum, P. H., et al. (2011) · Physical Review Letters · doi:10.1103/physrevlett.106.083002 · Cited by 255
Self-citationImaging charge transfer in iodomethane upon x-ray photoabsorption
Erk, B., Boll, R., Trippel, S., Anielski, D., Foucar, L., Rudek, B., Epp, S. W., Coffee, R., Carron, S., Schorb, S., et al. (2014) · Science · doi:10.1126/science.1253607 · Cited by 219
Self-citationUltraintense X-Ray Induced Ionization, Dissociation, and Frustrated Absorption in Molecular Nitrogen
Hoener, M., Fang, L., Kornilov, O., Geßner, O., Pratt, S. T., Gühr, M., Kanter, E. P., Blaga, C. I., Bostedt, C., Bozek, J. D., et al. (2010) · Physical Review Letters · doi:10.1103/physrevlett.104.253002 · Cited by 208
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Metadata
- Authors
- Rudenko, A., Inhester, L., Hanasaki, K., Li, X., Robatjazi, S. J., Erk, B., Boll, R., Toyota, K., Hao, Y., Vendrell, O., Bomme, C., Savelyev, E., Rudek, B., Foucar, L., Southworth, S. H., Lehmann, C. S., Kraessig, B., Marchenko, T., Simon, M., Ueda, K., Ferguson, K. R., Bucher, M., Gorkhover, T., Carron, S., Alonso-Mori, R., Koglin, J. E., Correa, J., Williams, G. J., Boutet, S., Young, L., Bostedt, C., Son, S.-K., Santra, R., & Rolles, D.
- Affiliations
- Kansas State University (US)
- Deutsches Elektronen-Synchrotron DESY (DE)
- Tohoku University (JP)
- Aarhus University (DK)
- Physikalisch-Technische Bundesanstalt (DE)
- Max Planck Institute for Medical Research (DE)
- Argonne National Laboratory (US)
- Centre National de la Recherche Scientifique (FR)
- SLAC National Accelerator Laboratory (US)
- Brookhaven National Laboratory (US)
- Northwestern University (US)
- Universität Hamburg (DE)
- Corresponding author
- Rudenko, A.
- Son, S.-K.
- ORCID
- Venue
- Nature
- Published
- 2017-05-31
- Volume
- 546
- Issue
- 7656
- Pages
- 129-132
- ISSN
- 0028-0836 (ISSN-L)
- 1476-4687
- OpenAlex
- W2619312983
- Cited by
- 175
- References
- 33
- Citations by year
- 2026: 12 · 2025: 12 · 2024: 9 · 2023: 20 · 2022: 22 · 2021: 19 · 2020: 30 · 2019: 24 · 2018: 23 · 2017: 4
- FWCI
- 10.86
- Type
- journal article
- Language
- en
- Open access
- green
- hdl.handle.net
- Licence
- www.springer.com/tdm (tdm)
- Locations
- Nature (publishedVersion)
- PubMed (publishedVersion)
- K-State Research Exchange (Kansas State University) (submittedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- HAL (submittedVersion)
- RePEc: Research Papers in Economics (submittedVersion)
- DESY Publication Database (PUBDB) (Deutsches Elektronen-Synchrotron) (submittedVersion)
- Max Planck Digital Library (submittedVersion)
- GoeScholar The Publication Server of the Georg-August-Universität Göttingen (Georg-August-Universität Göttingen) (submittedVersion, cc-by)
- Scopus (Elsevier) (submittedVersion)
- MPG.PuRe (Max Planck Society) (submittedVersion)
- Funders
- National Science Foundation (1430493, DE-AC02-76SF00515, DE-AC02–06CH11357, DE-SC0012704)
- U.S. Department of Energy (DE‐ AC02‐06CH11357, DE‐FG02‐, 76SF00515, DE‐SC0012704, AC02‐06CH11357, DE–AC02–76SF00515, AC02‐76SF00515, SC0012704., 06CH11357, FG02-86ER13491, DE-AC02-, DEFG0286ER13491)
- Helmholtz-Gemeinschaft
- Deutsche Forschungsgemeinschaft (DE-AC02-06CH11357, DE-AC02-76SF00515)
- Volkswagen Foundation
- Ministry of Education, Culture, Sports, Science and Technology (DE-AC02-06CH11357)
- Hamburg Centre for Ultrafast Imaging
- Office of Science (AC02-76SF00515, AC02‐06CH11357, DEFG0286ER13491, DE-SC-0012704, DE-AC02-76SF0051 5, DE-AC02, FG02-86ER13491, 06CH11357, SC0012704, 76SF00515, DE-AC02-06CH11357)
- Basic Energy Sciences (DE-AC02, DE- SC0012704, FG02-86ER13491, DEFG02-86ER13491, DE-AC- 02-06CH11357, AC02‐06CH11357, DE-FG02, 76SF00515, SC0012704, AC02-76SF00515, 06CH11357, DE-AC-02-76SF00515)
- Chemical Sciences, Geosciences, and Biosciences Division (DE-FG02- 86ER13491, DE-FG02, SC0012704, DE-SC0012704, DE-AC-0206CH11357, DE-AC02-76SF00515)
- Office of Experimental Program to Stimulate Competitive Research (1430493, DE-AC02-06CH11357, IIA-1430493)
- Argonne National Laboratory (DE- AC02-06-CH11357, DE-AC02, AC02–06CH11357, DE-SC0012704, 06CH11357, DE-AC02-76SF00515)
- SLAC National Accelerator Laboratory (DEAC02−76SF00515, AC02‐76SF00515, DE-AC02-06CH11357)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Laser-Matter Interactions and Applications
- Physical Sciences › Physics and Astronomy › Radiation › X-ray Spectroscopy and Fluorescence Analysis
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
- Keywords
- polyatomic molecules, X-ray free-electron laser, ultrafast charge transfer, radiation damage, serial femtosecond crystallography, phasing, multiphoton absorption, femtosecond dynamics
- MeSH terms
- Crystallography, Electrons, Iodine, Kinetics, Lasers, Protein Conformation, Proteins, Time Factors, X-Rays, Photons, Static Electricity
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