Temperature-dependent dynamics of endohedral fullerene Sc 2 @C 80 (CH 2 Ph) studied by EPR spectroscopy

Endohedral fullerenes are promising materials for the quantum information and quantum processing due to the unique properties of the electron-nuclear spin system well isolated from the environment inside the fullerene cage. The endofullerene Sc 2 @C 80 (CH 2 Ph) features a strong hyperfine interacti...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2021-08, Vol.23 (33), p.18206-18220
Hauptverfasser: Kandrashkin, Yuri E., Zaripov, Ruslan B., Liu, Fupin, Büchner, Bernd, Kataev, Vladislav, Popov, Alexey A.
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Sprache:eng
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Zusammenfassung:Endohedral fullerenes are promising materials for the quantum information and quantum processing due to the unique properties of the electron-nuclear spin system well isolated from the environment inside the fullerene cage. The endofullerene Sc 2 @C 80 (CH 2 Ph) features a strong hyperfine interaction between one electron spin 1/2 localized at the Sc 2 dimer and two equivalent 45 Sc nuclear spins 7/2, which yields 64 well resolved EPR transitions. We report a comprehensive analysis of the temperature dependence of the EPR spectrum of Sc 2 @C 80 (CH 2 Ph) dissolved in d-toluene measured in a wide temperature range above and below the melting point. The nature of the electron spin coherence phase memory is investigated. The properties of all resonance lines in a liquid phase were treated within the model of the free rotational diffusion. Both, analytical expressions and numerical examination provide an excellent agreement between the experimental and simulated spectra. A detailed study of the experimental data confirms the assumption of the independent motions of the fullerene cage and the Sc 2 core. The data obtained show three regimes of molecular motion detected at different temperatures: the free rotation of both the fullerene cage and its bi-metal core, the motion of the core in the frozen fullerene cage, and, finally, a state with a fixed structure of both parts of the metallofullerene molecules. The data analysis reveals a significant nuclear quadrupole interaction playing an important role for the mixing of the different nuclear spin multiplets.
ISSN:1463-9076
1463-9084
DOI:10.1039/D1CP02237G