Molecular dynamics simulation of Pd clusters colliding onto MgO(0Â 0Â 1) surface

The atomistic simulation of metal clusters colliding onto oxide surface is a challenge in surface science and technology. It requires a reasonable way to get the interatomic potentials for the metal-oxide system. In this work, we use a Chen-Möbius inversion method to extract the atom-atom, atom-ion and ion-ion potentials from ab initio cohesive and adhesive energies. Based on these potentials, the dynamic process of Pd cluster colliding onto MgO(0 0 1) surface is studied by molecular dynamics. The simulation result shows that there are three kinds of collision processes say “adsorption”, “reflection” and “penetration” correspond to low, middle and high incident energies, respectively. In addition, in the case of “adsorption”, the resultant cluster structure is strongly dependent on the incident energy. In summary, our work gives a good qualitative understanding of Pd cluster colliding onto MgO(0 0 1) surface with some interesting predictions. These results might be helpful to the techniques of thin film growth and surface cleaning as well as the related physics.