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J Phys Chem Lett. 2013 Mar 21;4(6):849-53. doi: 10.1021/jz400195s. Epub 2013 Mar 1.

Existence of a Correlation Bound s-Type Anion State of C60.

Author information

1
†Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States.
2
‡Theoretische Chemie, Institut für Physikalische Chemie, Universität Heidelberg, D-69120 Heidelberg, Germany.

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.

KEYWORDS:

Rydberg electron transfer; correlation-bound anion; endohedral; equation-of-motion; fullerenes

PMID:
26291345
DOI:
10.1021/jz400195s

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