On structural features of fullerene C60 dissolved in carbon disulfide: Complementary study by small-angle neutron scattering and molecular dynamic simulations

M. V. Avdeev, T. V. Tropin, I. A. Bodnarchuk, S. P. Yaradaikin, L. Rosta, V. L. Aksenov, L. A. Bulavin

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14 Citations (Scopus)

Abstract

The parameters of fullerene C60 dissolved in carbon disulfide CS2 are analyzed by small-angle neutron scattering (SANS) in a wide interval of momentum transfer. To exclude the influence of nonequilibrium conditions, the solutions are prepared without applying shaking, stirring or ultrasound. No indication of the equilibrium cluster state of C60 (with the cluster size below 60 nm) in the final solutions is revealed. Molecular dynamic simulations are complementary used to find out the partial volume of C60 in CS2 and the scattering contribution of the solvent organization at the interface with the fullerene molecule, which is shown to be small. Among several approaches for describing SANS data the preference is given to the model, which takes into account the presence of stable C60 dimers (comprising 10% of the total particle number density) in the solution.

Original languageEnglish
Article number164515
JournalJournal of Chemical Physics
Volume132
Issue number16
DOIs
Publication statusPublished - Apr 28 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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