Existence of a correlation bound s-type anion state of C60
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 elec...
Gespeichert in:
| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
February 25, 2013
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| In: |
The journal of physical chemistry letters
Year: 2013, Jahrgang: 4, Heft: 6, Pages: 849-853 |
| ISSN: | 1948-7185 |
| DOI: | 10.1021/jz400195s |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/jz400195s
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| Verfasserangaben: | Vamsee K. Voora, Lorenz S. Cederbaum, and Kenneth D. Jordan |
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| 245 | 1 | 0 | |a Existence of a correlation bound s-type anion state of C60 |c Vamsee K. Voora, Lorenz S. Cederbaum, and Kenneth D. Jordan |
| 246 | 3 | 3 | |a Existence of a correlation bound s-type anion state of C 60 |
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| 520 | |a 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 HeC60, 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. | ||
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