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.
Poland
Douglas
D
Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA. poland@jhu.edu