Time-dependent Monte Carlo simulations of radical densities and distributions on the diamond {001} (2 × 1): H surface

Abstract

Time-dependent Monte Carlo simulations are performed to determine the steady state distribution and density of C radicals on the diamond {001} (2 × 1): H surface. The required reaction rates and probabilities of the individual events are either explicitly calculated via molecular dynamics simulations or taken directly from experiments. Each simulation time step is equivalent to a real time step in which all particles are simultaneously allowed to move, albeit probabilistically. The calculations show the presence of two chemically distinct surface bonding environments. In addition to structurally isolated radical sites we also find strained and reactive π bonds (diradicals) on the surface.