Local structure changes of 54-, 55-, 56-atom copper clusters on heating

The local structure changes among three types of Cu clusters containing 54–56 atoms at elevated temperatures have been studied by employing molecular-dynamics simulations. The simulations show sensitivities of structural changes to different structures of the three clusters with icosahedron-based geometries by removing or adding one atom from a complete icosahedron cluster, and how the structural changes can strongly cause internal energy to change accordingly. Because of the different structures of these clusters, the structure change processes of these types are quite different on heating.