Enhanced cluster mobilities on Pt(111) during film growth from the vapor phase

We use molecular dynamics simulations to follow the dynamics of small two-dimensional Pt clusters on Pt(111) at 1000 K. While close-packed Pt7 heptamers are extremely stable structures, the addition of a single cluster vacancy or an on-top adatom immediately results in intracluster bond breaking, reconfigurations, rotations, the introduction of stacking faults, and greatly enhanced cluster diffusion rates. Mapping center-of-mass motion for total simulation times >145 ns revealed increases in cluster velocities by more than an order of magnitude with cluster migration occurring primarily by concerted motion and a novel diffusion mechanism involving double shearing of dimers/trimers. Contrary to some previous reports, edge-atom diffusion plays only a minor role.