Theoretical Studies of Thermodynamic Properties of Clusters

详细信息

Abstract: As an extension of our earlier study on the structural properties of the clusters, a recently developed method to calculate the low-temperature vibrational heat capacities of clusters shall be presented. Subsequently, it shall be applied to Aun, Nan, Sin, Gen, and SinGen clusters. Our approach does not attempt to identify phase transitions but focuses on the low temperature behaviour, we find that the vibrational heat capacity of the clusters is strongly size dependent at low temperatures, and for the smallest clusters. This becomes less pronounced when the size and/or temperature increases. An interesting observation is that some structures have a particularly large vibrational heat capacity at low temperatures, and that is not correlated with particularly high or low stability of those clusters