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Influence of caged noble-gas atom on the superatomic and valence states of C60−

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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: Gromov, Evgeniy (VerfasserIn) , Klaiman, Shachar (VerfasserIn) , Cederbaum, Lorenz S. (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 09 Jul 2015
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
Beschreibung
Zusammenfassung: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.
Beschreibung:Im Titel ist "60" tiefgestellt, das Minuszeichen hochgestellt
Gesehen am 07.01.2021
Beschreibung:Online Resource
ISSN:1362-3028
DOI:10.1080/00268976.2015.1060367

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