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

• Verfasst von: Gromov, Evgeniy [VerfasserIn]
• Verfasst von: Klaiman, Shachar [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Titel: Influence of caged noble-gas atom on the superatomic and valence states of C60−
• Verf.angabe: Evgeniy V. Gromov, Shachar Klaiman and Lorenz S. Cederbaum
• E-Jahr: 2015
• Jahr: 09 Jul 2015
• Umfang: 6 S.
• Fussnoten: Im Titel ist "60" tiefgestellt, das Minuszeichen hochgestellt ; Gesehen am 07.01.2021
• Titel Quelle: Enthalten in: Molecular physics
• Ort Quelle: London : Taylor & Francis, 1958
• Jahr Quelle: 2015
• Band/Heft Quelle: 113(2015), 19-20, Seite 2964-2969
• ISSN Quelle: 1362-3028
• DOI: doi:10.1080/00268976.2015.1060367
• Datenträger: Online-Ressource
• Sprache: eng
• Sach-SW: anion states
• Sach-SW: coupled cluster methods
• Sach-SW: electron affinity
• Sach-SW: noble-gas C60 endofullerenes
• Sach-SW: superatomic SAMO state
• K10plus-PPN: 1744167370

Abstract

Using high-level ab initio coupled cluster methods, we have conducted a detailed study of two endofullerene anions, He@C−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.