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Single-crystal structural study of the pressure-temperature-induced dimerization of C60

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Abstract

We present a study by Raman spectroscopy and X-ray diffraction/diffuse scattering of C60 single-crystals treated at high-pressure and high-temperature. This allowed us to obtain structural information on the C60 dimer state which can be considered as an intermediate state in the polymerization process. In the 1-6 GPa pressure range the crystals are primarily formed of dimers with additional minor fractions of monomers, 1D and 2D polymers, as shown by the analysis of the Raman spectra. The dimers are disordered within an average cubic lattice derived from that of the monomer. Single-crystal diffraction patterns reveal a characteristic diffuse scattering intensity distribution which has been simulated by calculating the diffuse scattering produced by dimer and trimer model structures. Satisfactory agreement is obtained for random positional and orientational disorder of the C60-C60 dimers although a small concentration of similarly disordered trimers is likely. In a first approximation the dimer/trimer disorder can be considered as random but various inter-dimer correlations are probably present, as discussed.

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Authors and Affiliations

  1. Laboratoire de Physique des Solides, UMR CNRS 8502, Université Paris-Sud, bâtiment 510, 91405, Orsay, France

    R. Moret, P. Launois & T. Wågberg

  2. Department of Physics, Umeå University, 90187, Umeå, Sweden

    T. Wågberg & B. Sundqvist

  3. Laboratoire de Chimie Physique, Faculté de Pharmacie de l’Université de Tours, 31 av. Monge, 37200, Tours, France

    V. Agafonov

  4. Institute of High Pressure Physics, Russian Academy of Sciences, 142092, Troitsk, Moscow Region, Russian Federation

    V. A. Davydov & A. V. Rakhmanina

Authors
  1. R. Moret
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  2. P. Launois
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  3. T. Wågberg
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  4. B. Sundqvist
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  5. V. Agafonov
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  6. V. A. Davydov
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  7. A. V. Rakhmanina
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Correspondence to R. Moret.

Additional information

Received: 3 October 2003, Published online: 19 February 2004

PACS:

61.48. + c Fullerenes and fullerene-related materials - 61.43.Bn Structural modeling: serial-addition models, computer simulation - 78.30.Na Fullerenes and related materials

T. Wågberg: Present address: Groupe de Dynamique des Phases Condensées, Université Montpellier II, Place E. Bataillon, CC026, 34095 Montpellier, France

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Moret, R., Launois, P., Wågberg, T. et al. Single-crystal structural study of the pressure-temperature-induced dimerization of C60 . Eur. Phys. J. B 37, 25–37 (2004). https://doi.org/10.1140/epjb/e2004-00027-y

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