3D KMC simulations of crater growth during the reduction of oxide nanoislands on metal surfaces

Abstract

The homoepitaxial growth of Cu nanocraters induced by thermal reduction of Cu 2O nanoislands on Cu(100) surfaces is simulated using a three-dimensional (3D) kinetic Monte Carlo (KMC) model by incorporating surface diffusion, attachment and detachment Cu adatoms dislodged from reducing Cu 2O islands. The craters are observed to grow continuously in rim height and rim slopes while remaining relatively constant in rim width in the course of the oxide decomposition. Such a growth behavior is attributed to the climbing uphill of Cu adatoms released from the perimeter of the reducing Cu 2O island at the crater bottom. The observed decay of the rim height and slopes after completion of the reduction of oxide islands suggests that these surface craters are thermodynamically unstable at high temperatures.