Sl. Chaplot et al., Molecular dynamics simulations of preferred orientations in the high temperature phase of C-60, FUL SCI TEC, 9(3), 2001, pp. 363-374
Molecular dynamics simulations of the high temperature phase of C-60 have b
een performed for different intermolecular potentials proposed previously f
or the intermolecular interactions in solid C-60, i.e. the van der Waals (v
dW) potential and two different bond charge models. In contrast to what has
been previously inferred from a mean-field theory, bond charges do lead to
a much better reproduction of the experimental results, including the pref
erred orientations of the C60 molecule, than the vdW potential.