Microscopic theory of atomic properties of the surfaces of anharmonic crystals Singular faces of fullerite C60

Using the correlative method of unsymmetrized self-consistent field we have investigated the structural, dynamical and thermodynamic properties of the singular surfaces of the fcc modification of fullerite C60. Some general characteristics of the method are discussed. The intermolecular potential of Girifalco has been used. We have calculated the lattice relaxation and variances of the molecular positions near faces, the surface Helmholtz free energies and tensions. The lattice relaxation near the (011) face has an oscillatory character. For all singular faces the surface tensions are negative.