Energy distributions of gallium nanoclusters

Starting with the heat-capacity data of Breaux et al., [J. Am. Chem. Soc. 126, 8629 (2004)] we use the maximum-entropy method to calculate energy distribution functions for gallium-ion nanoclusters over a wide temperature range (100-1050 K). Specifically, we calculate energy distributions for clusters containing n = 39 and n = 45 gallium atoms. For the case of n = 39 clusters the energy distribution gets systematically broader as a function of temperature with no indication of any marked structural change in the cluster. On the other hand, the energy distribution for the n = 45 cluster first gets broader as a function of temperature but then gets narrower again as the temperature is further increased, indicating that there is some kind of structural transition taking place in this cluster species.