Segregation and Internal Structures in the Bimetallic Clusters: Density Functional Theory and Molecular Dynamics Simulation

We study the coalescence between two nanoclusters composed of different transition metals. Using a molecular dynamics simulation at 500 K, we reveal the segregation along with the evolution of the number of atomic bonds. The density functional theory calculation is also used to investigate the distribution tendency of the solute atoms inside the host cluster in segregated systems. Internal structures which are predicted by the total binding energy and mixing enthalpy are well in accord with molecular dynamics simulation results.