Simulated-annealing studies of structural trends in carbon clusters

The structural properties of carbon clusters (${\mathrm{C}}_{\mathit{n}}$, n=2–60) are studied using tight-binding molecular-dynamics simulations. The low-energy ground-state configurations of the clusters are obtained by annealing and compressing n carbon atoms (n=2–60) from the gas phase at high temperatures (≥6000 K). We observed a transition from one-dimensional linear and cyclic structures to two-dimensional cage structures as the number of atoms in the cluster increases beyond n=20.