Naslov
Electron delocalization and dimerization in solid C_59N doped C_60 fullerene

Autori
Rockenbauer, A. ; Csanyi, G. ; Fulop, F. ; Garaj, Slaven ; Korecz, L. ; Lukacs, R. ; Simon, F. ; Forro, Laszlo ; Pekker, S. ; Janossy, A.

Izvornik
Physical Review Letters (0031-9007) 94 (2005), 6;

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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