Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters

Phonon spectra obtained from molecular dynamics simulations of mono- and bimetallic nanoclusters deposited on a graphite substrate provide new insights into the connection between the atomic distribution in the clusters and their dynamical properties. Our analysis identifies surface and inner modes and the contribution of each of the elements in a bimetallic pair to each of the modes, which is determined by their location in the nanocluster. We suggest that this type of analysis can provide a much better characterization of bimetallic (and multimetallic) clusters than those obtained from other methods. Such characterization is crucial for important technological applications such as catalysis.