STRUCTURAL CHANGES OF (AgX-Pd1-X)256 BIMETALLIC NANOCLUSTERS SUPPORTED ON SWCNT: A MOLECULAR DYNAMICS SIMULATION

The molecular dynamics simulations were used to examine the structural changes of (Agx-Pd1-x)256 bimetallic nanoclusters supported on single walled carbon nanotube (SWCNT) with different concentrations (x = 0, 0.25, 0.5, 0.75, 1). Structural changes, atoms segregation and dynamics properties were monitored during heating and cooling processes as a function of temperature and nanocluster concentration. Nanoclusters structural changes and segregation of Ag and Pd atoms during the melting and freezing processes were considered. For this aim several useful methods such as deformation parameters, radial deformation parameters, radial distribution function, density profile, mean square displacement and self-diffusion coefficient were employed. Atoms segregation and surface enrichment with Ag atoms and core enrichment with Pd atoms in nanoclusters were observed during the processes. In addition, it was found that this structural changes were strongly irreversible.