Electron delocalization and dimerization in solid C59N doped C60 fullerene

A. Rockenbauer, Gábor Csányi, F. Fülöp, S. Garaj, L. Korecz, R. Lukács, F. Simon, L. Forró, S. Pekker, A. Jánossy

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Electron spin resonance and ab initio electronic structure calculations show an intricate relation between molecular rotation and chemical bonding in the dilute solid solution C59N:C60. The unpaired electron of C59N is delocalized over several C60 molecules above 700 K, while at lower temperatures it remains localized within short range. The data suggest that below 350 K rigid C59N-C60 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 C60 and C59N molecules. The calculation confirms that in the C 59N-C60 heterodimer the spin density resides mostly on the C60 moiety, while it is almost entirely on C59N in the dissociated case.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages41-45
Number of pages5
Volume786
DOIs
Publication statusPublished - Sep 27 2005
EventELECTRONIC PROPERTIES OF NOVEL NANOSTRUCTURES: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials - Kirchberg, Tirol, Austria
Duration: Mar 12 2005Mar 19 2005

Other

OtherELECTRONIC PROPERTIES OF NOVEL NANOSTRUCTURES: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials
CountryAustria
CityKirchberg, Tirol
Period3/12/053/19/05

Fingerprint

dimerization
fullerenes
molecules
electrons
molecular rotation
thermodynamic equilibrium
electron spin
electron paramagnetic resonance
solid solutions
electronic structure

Keywords

  • Density functional theory
  • Electron spin resonance
  • Fullerene
  • Molecular semiconductor

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Rockenbauer, A., Csányi, G., Fülöp, F., Garaj, S., Korecz, L., Lukács, R., ... Jánossy, A. (2005). Electron delocalization and dimerization in solid C59N doped C60 fullerene. In AIP Conference Proceedings (Vol. 786, pp. 41-45) https://doi.org/10.1063/1.2103817

Electron delocalization and dimerization in solid C59N doped C60 fullerene. / Rockenbauer, A.; Csányi, Gábor; Fülöp, F.; Garaj, S.; Korecz, L.; Lukács, R.; Simon, F.; Forró, L.; Pekker, S.; Jánossy, A.

AIP Conference Proceedings. Vol. 786 2005. p. 41-45.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Rockenbauer, A, Csányi, G, Fülöp, F, Garaj, S, Korecz, L, Lukács, R, Simon, F, Forró, L, Pekker, S & Jánossy, A 2005, Electron delocalization and dimerization in solid C59N doped C60 fullerene. in AIP Conference Proceedings. vol. 786, pp. 41-45, ELECTRONIC PROPERTIES OF NOVEL NANOSTRUCTURES: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 3/12/05. https://doi.org/10.1063/1.2103817
Rockenbauer A, Csányi G, Fülöp F, Garaj S, Korecz L, Lukács R et al. Electron delocalization and dimerization in solid C59N doped C60 fullerene. In AIP Conference Proceedings. Vol. 786. 2005. p. 41-45 https://doi.org/10.1063/1.2103817
Rockenbauer, A. ; Csányi, Gábor ; Fülöp, F. ; Garaj, S. ; Korecz, L. ; Lukács, R. ; Simon, F. ; Forró, L. ; Pekker, S. ; Jánossy, A. / Electron delocalization and dimerization in solid C59N doped C60 fullerene. AIP Conference Proceedings. Vol. 786 2005. pp. 41-45
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AB - Electron spin resonance and ab initio electronic structure calculations show an intricate relation between molecular rotation and chemical bonding in the dilute solid solution C59N:C60. The unpaired electron of C59N is delocalized over several C60 molecules above 700 K, while at lower temperatures it remains localized within short range. The data suggest that below 350 K rigid C59N-C60 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 C60 and C59N molecules. The calculation confirms that in the C 59N-C60 heterodimer the spin density resides mostly on the C60 moiety, while it is almost entirely on C59N in the dissociated case.

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