ISOMER SPECTRUM OF C30 CLUSTER AND THE GROWTH DYNAMICS

Abstract

We calculated the isomer spectrum of C 30 cluster by time-going-backward quasi-dynamics method and performed molecular dynamic simulations of the cluster growth in He buffer gas at 2500 K. Based on geometrical shapes, the isomers can be classified into closed cages, open cages, bowls, sheets and other irregular shapes. Although potential energies and free energies of the sheet isomers are much higher than those of the closed cage isomers, the dynamical simulations show that the sheet isomers rather than the cage isomers dominate in the resultant clusters at the simulation temperature and the most probable sheet isomer lies on the 47th level counted from the bottom one of the isomer spectrum.