Influence of caged noble-gas atom on the superatomic and valence states of C60−
Using high-level ab initio coupled cluster methods, we have conducted a detailed study of two endofullerene anions, HeC−60 and Ne@C−60. The main focus was on elucidating the effect of the noble-gas atom on the energy and electronic structure of the stable anion states of the parent C−60. Our study r...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
09 Jul 2015
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| In: |
Molecular physics
Year: 2015, Jahrgang: 113, Heft: 19-20, Pages: 2964-2969 |
| ISSN: | 1362-3028 |
| DOI: | 10.1080/00268976.2015.1060367 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1080/00268976.2015.1060367
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| Verfasserangaben: | Evgeniy V. Gromov, Shachar Klaiman and Lorenz S. Cederbaum |
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| 520 | |a Using high-level ab initio coupled cluster methods, we have conducted a detailed study of two endofullerene anions, HeC−60 and Ne@C−60. The main focus was on elucidating the effect of the noble-gas atom on the energy and electronic structure of the stable anion states of the parent C−60. Our study revealed that the noble-gas atom has no influence on the valence-like states of C−60, but strongly affects the superatomic-like 2Ag state. The latter was found to undergo pronounced destabilisation in both the He@C−60 and Ne@C−60 species, losing more than 70% of its original electron binding energy. The observed destabilisation is due to perturbation of the excess electron density of the 2Ag state inside the C60 cage by the caged noble-gas atom. We show how the results of our analysis can be used to predict the behaviour of the 2Ag state in other closed-shell endohedral complexes. Some possible implications of the observed features of the 2Ag state are discussed. | ||
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| 650 | 4 | |a superatomic SAMO state | |
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