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Electron delocalization and dimerization in solid C_59N doped C_60 fullerene

Electron spin resonance and ab initio electronic structure calculations show an intricate relation between molecular rotation and chemical bonding in the dilute solid solution. The unpaired electron of C_59N is delocalized over several C_60 molecules above 700 K, while at lower temperatures it remains localized within short range. The data suggest that below 350 K rigid C_59N-C_60 heterodimers are formed in thermodynamic equilibrium with dissociated rotating molecules. The structural fluctuations between heterodimers and dissociated molecules are accompanied by simultaneous electron spin transfer between C_60 and C_59N molecules. The calculation confirms that in the C_59N-C_60 heterodimer the spin density resides mostly on the C_60 moiety, while it is almost entirely on C_59N in the dissociated case.

C_59N; C_60; Heterodimer; Structural fluctuations; Electron spin transfer

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