Shake-up effects and intermolecular tunneling in C$_{60}$ ions

Details Shake-up effects and intermolecular tunneling in C$_{60}$ ions Shake-up effects and intermolecular tunneling in C$_{60}$ ions

1994-03-24

arxiv.org/abs/cond-mat/9403083v1

Physics

Condensed Matter

9 pages + 1 postscript figure

Scientific paper

10.1103/PhysRevB.50.5752

The multiplet structure induced by the Coulomb interactions in C$_{60}^{n-}$ ($n = 1 - 12$) is analyzed. The partially ocuppied LUMO gives rise to a set of levels which fill a relatively wide band ( $\approx 2-3$ eV ). A large ($\sim 1$ eV) intramolecular effective repulsion is found. The anions are also shown to be highly polarizable. The optical absorption and photoemission spectra are calculated. The probability of exciting the molecule upon the addition or removal of one electron is shown to be significant, and this effect may give rise to the insulating behavior of K$_4$C$_{60}$. The role of intermolecular interactions in suppressing the net repulsion within the C$_{60}$ molecules is discussed.

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