Simulation of the initial stages of nucleation and growth of Au/NaCl(100)

The results of a computer simulation of the initial stages of the nucleation and growth of gold on NaCl(100) are presented. A potential energy scaling Monte Carlo model employing a 50 × 50 array, mobile monomers, dimers and trimers, and gold atom vertical “roll up” was used. The parameters in the model were obtained from the work of Robinson and Robins, other published sources and/or found by calculation. Simulations of the migration of single gold adatoms over the surface permitted the determination of the diffusion coefficient as a function of the reciprocal temperature which returned the same activation energy given by the potential field, thus indicating the consistency of the model. Initial cluster densities were determined using deposition rates of R_d = 10¹⁵cm^-2s^-1 and R_d = 10¹⁴cm^-2s^-1 over the temperature range T=200–425 K. Initial cluster growth was found to occur primarily by surface phase transport and resulted in clusters that were shaped like very thin disks. Using the equations from the work of Velfe and coworkers, calculations were made to extrapolate the computer simulation data in order to permit an indirect comparison with the data of Robinson and Robins. Good agreement was achieved. Initial condensation coefficients determined over a 250 ms interval showed that α ≈ 0 at T > 425 K and α ≈ 1 at T < 325 K for a deposition rate of R_d=10¹⁵ cm^-2 s^-1.