Existence of a correlation bound s-type anion state of C60

• Verfasst von: Voora, Vamsee K. [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Verfasst von: Jordan, Kenneth D. [VerfasserIn]
• Titel: Existence of a correlation bound s-type anion state of C60
• Verf.angabe: Vamsee K. Voora, Lorenz S. Cederbaum, and Kenneth D. Jordan
• E-Jahr: 2013
• Jahr: February 25, 2013
• Umfang: 5 S.
• Teil: volume:4
• Teil: year:2013
• Teil: number:6
• Teil: pages:849-853
• Teil: extent:5
• Fussnoten: Im Titel ist die Zahl 60 tiefgestellt ; Gesehen am 16.09.2021
• Titel Quelle: Enthalten in: The journal of physical chemistry letters
• Ort Quelle: Washington, DC : ACS, 2010
• Jahr Quelle: 2013
• Band/Heft Quelle: 4(2013), 6, Seite 849-853
• ISSN Quelle: 1948-7185
• DOI: doi:10.1021/jz400195s
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1770816046

Abstract

It is established using high-level electronic structure calculations that C60 has an s-type correlation-bound anion state with an electron binding energy of about 120 meV. Examination of the “singly occupied” natural orbital of the anion reveals that about 9% of the charge density of the excess electron is localized inside, and about 91% is localized outside the C60 cage. Calculations were also carried out for the He@C60, Ne@C60, and H2O@C60 endohedral complexes. For each of these species, the s-type anion is predicted to be less strongly bound than for C60 itself.