Pressure induced transformations in condensed and molecular phases of C60

Solid C60 is known to undergo dimerization under suitable conditions of temperature and pressure. We use a potential model (6-exponential potential) to study the changes leading to the formation of various dimers by hydrostatic pressure on C60 solid at elevated temperatures. We have earlier shown, using Tersoff and Brenner potentials, that a system of two bucky-balls can form a dimer by bonding in different ways, when they start with different orientations at close distances. Based on this, we suggest the required preconditions (P–T curve) for the formation of different dimers from the pristine solid. Stability of the bucky-ball under internal or external pressure has also been studied using Tersoff and Brenner potentials. These two potentials have been compared for their applicability under high pressure conditions as well as for dimerization. We have also estimated the bulk modulus of the bucky-ball at several pressures (under which the molecule remains stable). The values of bulk modulus agree closely with those reported in earlier calculations around zero pressure. When the pressure inside the bucky-ball exceeds 116 GPa, it is seen to break open. This is in close agreement with the findings of molecular dynamics calculations.