Photoionization and photofragmentation of singly charged positive and negative endohedral fullerene ions
Abstract
Photoprocesses of the endohedral fullerene ions $$\mathrm{Sc_3N@C_{80}^{+}}$$ and $$\mathrm{Sc_3N@C_{80}-}$$ in the gas phase have been investigated in the photon energy ranges 30-50 eV and 280-420 eV. Single and double ionization as well as single ionization accompanied by the release of a C2 dimer were observed as a function of the photon energy for the positive parent ion and double detachment was measured for the negative parent ion. The emphasis of the experiments was on the specific effects of the encapsulated trimetallic nitride cluster Sc3N on the observed reactions. Clear evidence of photoexcitation near the Sc L edge is obtained with the dominating contributions visible in the one- and two-electron-removal channels. K-vacancy production in the encapsulated central nitrogen atom is seen in the single ionization of $$\mathrm{Sc_3N@C_{80}^{+}}$$ but is much less pronounced in the photoionization-with-fragmentation channel. Comparison of the cross sections near the carbon K edge with the corresponding channels measured previously in the photoionization of $$\mathrm{Lu_3N@C_{80}^+}$$ reveal strong similarities. Previously predicted sharp resonance features in the ionization of $$\mathrm{Sc_3N@C_{80}^{+}}$$ ions below the Sc M edge are not confirmed. Finally, the experiments are accompanied by quantum-chemistry calculations in the Hartree-Fock approximation and by model calculations employing density functional theory (DFT).
- Authors:
-
- Justus-Liebig-Univ., Giessen (Germany)
- Univ. Hamburg (Germany)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
- Univ. of Nevada, Reno, NV (United States)
- Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
- Hungarian Academy of Sciences, Debrecen (Hungary)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Bundesministerium fur Bildung und Forschung; European Union (EU)
- OSTI Identifier:
- 1604685
- Alternate Identifier(s):
- OSTI ID: 1524113
- Grant/Contract Number:
- AC02-05CH11231; FG02-03ER15424; 654220; 05K10RG1; 05K10GUB; 05K16RG1; 05K16GUC
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review A
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 6; Journal ID: ISSN 2469-9926
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; atomic & molecular processes in external fields; photodetachment; photodissociatino; single- and few-photon ionization & excitation
Citation Formats
Müller, Alfred, Martins, M., Kilcoyne, A. L. D., Phaneuf, R. A., Hellhund, J., Borovik, A., Holste, K., Bari, S., Buhr, T., Klumpp, S., Perry-Sassmannshausen, A., Reinwardt, S., Ricz, S., Schubert, K., and Schippers, S. Photoionization and photofragmentation of singly charged positive and negative Sc3N@C80 endohedral fullerene ions. United States: N. p., 2019.
Web. doi:10.1103/PhysRevA.99.063401.
Müller, Alfred, Martins, M., Kilcoyne, A. L. D., Phaneuf, R. A., Hellhund, J., Borovik, A., Holste, K., Bari, S., Buhr, T., Klumpp, S., Perry-Sassmannshausen, A., Reinwardt, S., Ricz, S., Schubert, K., & Schippers, S. Photoionization and photofragmentation of singly charged positive and negative Sc3N@C80 endohedral fullerene ions. United States. https://doi.org/10.1103/PhysRevA.99.063401
Müller, Alfred, Martins, M., Kilcoyne, A. L. D., Phaneuf, R. A., Hellhund, J., Borovik, A., Holste, K., Bari, S., Buhr, T., Klumpp, S., Perry-Sassmannshausen, A., Reinwardt, S., Ricz, S., Schubert, K., and Schippers, S. Mon .
"Photoionization and photofragmentation of singly charged positive and negative Sc3N@C80 endohedral fullerene ions". United States. https://doi.org/10.1103/PhysRevA.99.063401. https://www.osti.gov/servlets/purl/1604685.
@article{osti_1604685,
title = {Photoionization and photofragmentation of singly charged positive and negative Sc3N@C80 endohedral fullerene ions},
author = {Müller, Alfred and Martins, M. and Kilcoyne, A. L. D. and Phaneuf, R. A. and Hellhund, J. and Borovik, A. and Holste, K. and Bari, S. and Buhr, T. and Klumpp, S. and Perry-Sassmannshausen, A. and Reinwardt, S. and Ricz, S. and Schubert, K. and Schippers, S.},
abstractNote = {Photoprocesses of the endohedral fullerene ions $\mathrm{Sc_3N@C_{80}^{+}}$ and $\mathrm{Sc_3N@C_{80}-}$ in the gas phase have been investigated in the photon energy ranges 30-50 eV and 280-420 eV. Single and double ionization as well as single ionization accompanied by the release of a C2 dimer were observed as a function of the photon energy for the positive parent ion and double detachment was measured for the negative parent ion. The emphasis of the experiments was on the specific effects of the encapsulated trimetallic nitride cluster Sc3N on the observed reactions. Clear evidence of photoexcitation near the Sc L edge is obtained with the dominating contributions visible in the one- and two-electron-removal channels. K-vacancy production in the encapsulated central nitrogen atom is seen in the single ionization of $\mathrm{Sc_3N@C_{80}^{+}}$ but is much less pronounced in the photoionization-with-fragmentation channel. Comparison of the cross sections near the carbon K edge with the corresponding channels measured previously in the photoionization of $\mathrm{Lu_3N@C_{80}^+}$ reveal strong similarities. Previously predicted sharp resonance features in the ionization of $\mathrm{Sc_3N@C_{80}^{+}}$ ions below the Sc M edge are not confirmed. Finally, the experiments are accompanied by quantum-chemistry calculations in the Hartree-Fock approximation and by model calculations employing density functional theory (DFT).},
doi = {10.1103/PhysRevA.99.063401},
journal = {Physical Review A},
number = 6,
volume = 99,
place = {United States},
year = {Mon Jun 03 00:00:00 EDT 2019},
month = {Mon Jun 03 00:00:00 EDT 2019}
}
Web of Science
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Works referencing / citing this record:
Photo-ionization and fragmentation of Sc 3 N@C 80 following excitation above the Sc K-edge
journal, September 2019
- Obaid, Razib; Schnorr, Kirsten; Wolf, Thomas J. A.
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