Molecular packing of fullerene C₆₀at room temperature

Abstract

A single crystal of C60 grown from a toluene solution has been studied by X-ray diffraction at room temperature. The lattice is face-centered cubic, with space group Fm3m and Z = 4, which agrees with previous powder diffraction measurements. It is shown that, contrary to what is obtained in other plastic crystals, the Pauling-Fowler model (the so-called free rotation one), which implies an isotropic molecular disorder, gives a better description of the molecular packing than the site model does. It is concluded that the molecules undergo a rotational diffusion as previous molecular dynamics simulations have described.