Potential energy surface and dynamics of Pd/MgO(001) system as investigated by periodic density functional calculations and classical molecular dynamics simulations

This study is the first attempt to establish reliable interatomic potential parameters for the two-body classical force field from the interaction ene rgies of the Pd-1/MgO(001) interface obtained by the periodic density funct ional (DFT) calculations. Using these parameters, we can simulate the poten tial energy surface (PES) of the Pd-1/MgO(001) system and its dynamic behav ior in a shorter time, using the classical molecular dynamics (MD) method. The fitted PES of the Pd-1/MgO(001) system obtained using the present param eters suggests the appearance of a saddle point during the migration of the Pd adatom on the fourfold hollow site. The dynamic behavior of the Pd adat om on the MgO(001) surface was also simulated by the classical MD method us ing the present parameters. These results agreed well with both the saddle point and the migration path of the adatom which was previously predicted b y the Car-Parinello method.