Model for High Temperature Phase of C70 Solid

Abstract

Depending on the temperature, the C70 solid crystallizes in several structures. At high temperature (T > 340K), the ellipsoidal C70 molecule rotates freely in all directions and may be treated as a uniform thick spherical shell with inner and outer radii as the minimum and the maximum distance of C-atom from the center of the molecule. At lower temperatures the free rotations of molecules freeze out. We have calculated the lattice parameters, energies and bulk modulus at the minimum energy configuration of fcc and hcp phase of pure C70 solid at high temperature using a simple model based on atom-atom potential.