Structure and dynamics of graphite-supported bimetallic nanoclusters

Molecular dynamics simulations are used to analyze the structure and dynamics of isolated bimetallic nanoclusters of 343 (Cu–Ni) and 1000 atoms (Cu–Ni and Pt–Au) deposited on a graphite substrate. The metal–metal interactions are modeled with the many-body Sutton–Chen potential, and a Lennard–Jones potential is used to describe the metal–carbon interactions. The nanocluster melting temperature is determined from caloric and heat capacity curves, and the atomic distribution is studied layer-by-layer as a function of temperature in a direction perpendicular to the substrate plane. Changes in the nanocluster shape as temperature increases are monitored through deformation parameters that show clear evidence of structural and melting transitions as well as of atomic surface diffusion in the cluster. Dynamic properties such as atomic and whole-cluster diffusion, and the motion of the metal atoms at the interface metal/graphite are characterized as a function of temperature.