Growth of C₃₀ and C₃₁ Clusters: Structures, Energetics and Dynamics

We obtain the isomer spectra of C₃₀ and C₃₁ clusters by time-going-backward quasi-dynamics method and perform molecular dynamics simulations of the cluster growth from isolated atoms in He buffer gas at 2500K. The
geometrical structures of the isomers of C₃₀ and C₃₁ can be classified into closed cages, open cages, bowls, sheets and other irregular shapes, where closed cages are found to have the lowest potential energies. However, dynamics simulations show that the sheet structures of C₃₀ and C₃₁ are the dominant outcome at the simulation temperature. Compared with relevant experimental results, we propose a different view in interpreting the
experimental data and a research procedure to predict isomers that would be formed most probably under specific experimental conditions.