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Title: Photoionization and photofragmentation of singly charged positive and negative Sc 3 N @ C 80 endohedral fullerene ions

Journal Article · · Physical Review A
 [1];  [2];  [3];  [4];  [1];  [1];  [1];  [5];  [1];  [5];  [1];  [2];  [6];  [5];  [1]
  1. Justus-Liebig-Univ., Giessen (Germany)
  2. Univ. Hamburg (Germany)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  4. Univ. of Nevada, Reno, NV (United States)
  5. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
  6. Hungarian Academy of Sciences, Debrecen (Hungary)

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).

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Bundesministerium fur Bildung und Forschung; European Union (EU)
Grant/Contract Number:
AC02-05CH11231; FG02-03ER15424; 654220; 05K10RG1; 05K10GUB; 05K16RG1; 05K16GUC
OSTI ID:
1604685
Alternate ID(s):
OSTI ID: 1524113
Journal Information:
Physical Review A, Vol. 99, Issue 6; ISSN 2469-9926
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 16 works
Citation information provided by
Web of Science

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Cited By (1)

Photo-ionization and fragmentation of Sc 3 N@C 80 following excitation above the Sc K-edge journal September 2019