Caged-electron states in endohedral Li fullerenes
ABSTRACT: By employing large-scale high-level EA-EOM-CCSD calculations, we have computed and analyzed the low-lying states of neutral LiC60. Apart from one state, all statesare found to be charge-separated states of the type Li+@C60−.The new state is thefirst reported non-charge-separated statein en...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
November 22, 2019
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| In: |
The journal of physical chemistry letters
Year: 2019, Jahrgang: 10, Heft: 24, Pages: 7617-7622 |
| ISSN: | 1948-7185 |
| DOI: | 10.1021/acs.jpclett.9b02934 |
| Online-Zugang: | Resolving-System, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jpclett.9b02934
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| Verfasserangaben: | Yi-Fan Yang, Evgeniy V. Gromov, and Lorenz S. Cederbaum |
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| 520 | |a ABSTRACT: By employing large-scale high-level EA-EOM-CCSD calculations, we have computed and analyzed the low-lying states of neutral LiC60. Apart from one state, all statesare found to be charge-separated states of the type Li+@C60−.The new state is thefirst reported non-charge-separated statein endohedral alkali fullerenes. This caged-electron state isanalyzed in detail. Arguments are given that in larger highlysymmetric endohedral fullerenes the caged-electron state canbe the electronic ground state of the system. HF and DFTcalculations on Li@C180indeedfind that the caged-electronstate is the ground state and that in its equilibrium geometryLi sits at the center of the cage. Applications are mentioned. | ||
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