Simulations of Small PD And NI Clusters Adsorbed on Graphene – Interatomic Potential Model
Abstract
We investigate the structure and binding energies of small metal clusters Mn (M = Pd or Ni and n=1- 3) adsorbed on graphene, using interatomic model potentials. For M-M interaction, Gupta potential (GP) [1] has been used and for M-Carbon (M-C) interactions, Lennard-Jones (LJ) potential [2, 3] has been used. It is found that thepreferred site of adsorption for each of these nanoclusters on the graphene sheet is the center of a hexagon (H-site) of the sheet. Compared to Ni, Pd clusters are more strongly bonded to graphene. We have also calculated the energy barriers encountered by an atom when dragged from one position of minimum energy to another, on the graphene surface.
Key Words: graphene, metal clusters,interatomic potentials.