Atomistic simulation of Pt trimer on Pt(1 1 1) surface

The diffusion of Platinum trimer on Pt(1 1 1) is studied at different temperatures by molecular dynamics (MD) simulation. The structure stability is studied by cluster binding energy. The interaction between adatoms and surface atoms is discussed based on the calculated phonon density of state of Pt trimer. The diffusion coefficients of Pt trimer are derived from mean square displacement of cluster's mass-center, which is obtained by long simulation times (≃0.2 μs) and tracing of interstitial atoms on surface. Then the diffusion prefactor and migration energy are deduced from Arrhenius relation. The calculated results are in reasonable agreement with experiment. In addition, using the diffusion prefactor and migration energy, the efficiency of Pt trimer as a critical nucleus for three-dimensional growth of thin films is discussed.