Vi. Zubov et Cg. Rodrigues, Intermolecular correlations and mean square relative displacements in C-60fullerite, PHYS ST S-B, 222(2), 2000, pp. 471-481
We study molecular properties of the high-temperature modification of fulle
rites. In the present work we calculate the intermolecular correlations and
the mean square relative displacements in C-60. The Girifalco intermolecul
ar potential is utilized. The calculations have been made in the whole inte
rval from the equilibrium point with orientationally ordered phase up to th
e spinodal temperature. To take into account the lattice anharmonicity we u
se the correlative method of unsymmetrized self-consistent field. Its secon
d order allows one to investigate correlations in fee latter between the ne
arest. second, third and fourth neighbors. The anharmonicity has strong eff
ect on the intermolecular correlations at T > 700 K, causing their drastic
rise near the spinodal point. The dependence of the correlation moments on
the distance between molecules and on the crystallographic direction is con
sidered. We compare our results with those for solid Ar and discuss the inf
luence of a special feature of the interaction potentials on the intermolec
ular correlations and the mean square molecular displacements.