The properties of small fullerenol cluster (C60(OH)24)7: computer simulation

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Aug 15;79(4):819-23. doi: 10.1016/j.saa.2010.08.059. Epub 2010 Sep 22.

Abstract

The nanosystem composed of only as few as seven fullerenols C(60)(OH)(24) molecules was studied using the molecular dynamics (MD) technique. The interaction was taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential, which generates both translational and anisotropic rotational motions of each fullerenol. The radial distribution function, the mean square displacement, the Lindemann index, the translational and angular velocity correlation functions of fullerenol have been calculated for several energies of the nanosystem. We provide also the in-depth evidence of the solid-liquid phase transition in the investigated cluster. The comparison with the properties of pure fullerene cluster (C(60))(7) is provided. The study are motivated by the expected diverse biological applications of water-soluble fullerenols.

MeSH terms

  • Carbon / chemistry
  • Computer Simulation*
  • Fullerenes / chemistry*
  • Models, Molecular
  • Thermodynamics
  • Time Factors

Substances

  • Fullerenes
  • fullerenol
  • Carbon