Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions - data
Creators
- 1. Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden
- 2. Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala; FS-BIG, DESY, Notkestraße 85, 22607 Hamburg, Germany
- 3. Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 166 28 Prague, Czech Republic
- 4. Molecular Physics Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
- 5. MAX IV Laboratory, Lund University, Box 118, SE-221 00 Lund, Sweden
- 6. Synchrotron SOLEIL, L'Orme des Merisiers Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex, Paris, France
- 7. Molecular Physics Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany; Institut für Kernphysik, Goethe-Universität Frankfurt am Main, Max-von-Laue-Strasse 1, 60438 Frankfurt am Main, Germany
- 8. Institute of Electron Structure Dynamics, Helmholtz-Zentrum Berlin für Materialien und Energie, 14109 Berlin, Germany
- 9. Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala; Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany
Description
Data set pertaining to the manuscript "Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions", accepted for publication in Nature Chemistry.
Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see
https://www.nexusformat.org/
https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html
NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:
* nexpy (distributed with python)
* https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)
In each NeXus file-entry, two types of spectra are shown:
1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data') if applicable.
2. As-measured data ('raw').
Files with extension .csv are comma-separated ascii-files, designed to be opened with a spreadsheet programme.
The following files are provided:
Photoemission data pertaining to ETMD measurements:
alcl3-K-etmd.h5 (ETMD after Al K-shell photoionization)
alcl3-L23-etmd.h5 (ETMD after Al L-shell photoionization)
Calculated energies of the ETMD final states after 1s ionization. The energies were calculated at the CAS-CI/cc-pVDZ level. The states were shifted so that the lowest-energy state corresponds to the LC-ωPBE/aug-cc-pVTZ and aug-cc-pCVTZ value obtained in a polarizable continuum:
Dataset_ETMD_after_1s_ionization.csv
Dataset_ETMD_after_2p_ionization.csv
Geometrical coordinates of the clusters that were used for energy calculation:
clusters.dat
clusters_small.dat
Version history:
v2 - cluster coordinates added, all other data unchanged.
v1 - initial upload.
Notes
Files
Dataset_ETMD_after_1s_ionization.csv
Files
(7.2 MB)
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Additional details
Related works
- Is cited by
- Journal article: 10.1038/s41557-023-01302-1 (DOI)