Analyzing the properties of clusters: Structural similarity and heat capacity

Two approaches for extracting information on clusters from unbiased structure-optimization calculations on a larger set of cluster sizes are presented. At first, we study how structural similarity can be quantified and present an approach that seems to match what subjectively would be expected. Second, we present a method for calculating the vibrational contributions to the heat capacities of the clusters. As test systems we have applied the methods to Sin, Gen, and SinGen clusters with up to 44 atoms in total.