Structural and Thermodynamic Properties of Au2–58 Clusters

Abstract

In this study, we have used a parametrized density-functional tight-binding method combined with genetic algorithms for an unbiased global optimization to study systematically neutral gold clusters with from 2 to 58 atoms. The ground states of the clusters are identified and different descriptors are used to analyze the properties of the clusters, including stability, overall shape, similarity, growth patterns, and structural motifs. The vibrational heat capacity of the ground state of neutral gold clusters at different temperatures are calculated by a newly developed method. The results show that the heat capacity is strongly size-dependent, particularly at low temperature.