The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@C60^{-1,3}

Details The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@C60^{-1,3} The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@C60^{-1,3}

2009-09-22

arxiv.org/abs/0909.3939v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

MCSCF calculations are performed in order to determine the exchange coupling between the 2p electrons of the N atom and the LUMOs of the fullerene cage in the case of mono- and tri-anions of N@C60. The exchange coupling resulted by our calculations is large compared to the hyperfine interaction. The strong coupling can explain the missing EPR signal of the nitrogen in paramagnetic anions.

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