Lennard-Jones potential model for the condensed phases of C-70

M. PICKHOLZ; Z. GAMBA

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

APS

Lugar: COLLEGE PK, MD ; Año: 1996 vol. 53 p. 2159 - 2162

0163-1829

A simplified site-site Lennard-Jones (LJ) model for the intermolecular potential of C-70 is studied by a series of classical constant-pressure molecular-dynamics calculations of C-70 crystals, at several temperatures and zero pressure. The molecular model approximately,simulates the real molecular volume and form and consists of 12 LJ interaction sites arranged in a polyhedra of D-5h symmetry. It is found that this simple model reproduces many properties of cubic and hexagonal crystals of C-70, although further improvement is needed, mainly in the temperatures of the succesive phase transitions.