Novel analysis of structural dynamics of small bimetallic clusters

Results of a computational study of the complexities of structural dynamics in small bimetallic clusters based on fitted semiempirical potentials will be presented and analyzed. These dynamics are much more complex than those of their bulk analogs. Particular attention will be paid to the added intricacy of the dynamics that stems from the two-component nature of the systems. The characterization and analyses will be performed in terms of descriptors such as mixing energy, mixing coefficient, and coordination numbers – both component-specific and global – that will be shown to be sensitive gauges of the changes in the structural dynamics as a function of time at different fixed values of the energy of the systems. The range of covered energies is broad enough to encompass the entire spectrum of the multistage transitions involved in the phase-like transformation from the solidlike to the liquidlike state of the clusters.