A Rejection Scheme for Off-Lattice Kinetic Monte Carlo Simulation.

We introduce a new kinetic Monte Carlo (KMC) algorithm for off-lattice simulation. In off-lattice KMC, one needs to calculate the rates for all possible moves from the current state by searching the energy landscape for index 1 saddle points surrounding the current basin of attraction. We introduce a rejection scheme in which the true rates are replaced by rate estimates.

Suppression of grain boundaries in graphene growth on superstructured Mn-Cu(111) surface.

As undesirable defects, grain boundaries (GBs) are widespread in epitaxial graphene using existing growth methods on metal substrates. Employing density functional theory calculations, we first identify that the misorientations of carbon islands nucleated on a Cu(111) surface lead to the formation of GBs as the islands coalesce. We then propose a two-step kinetic pathway to effectively suppress the formation of GBs.