ENERGETICS OF STEPPED CU SURFACES

We report here a systematic, computer simulation study of the energetics of stepped Cu(100) surfaces. With interatomic potentials described by the embedded-atom method we calculate multilayer relaxations, step-step interaction, step-kink formation energy, and the activation energies of adatoms diffusing on a series of stepped Cu(100) surfaces. The results affirm the existence of oscillatory and exponentially damped multilayer relaxations on (1,1,n) vicinal surfaces. Furthermore, long-ranged step-step interaction is found to be present even for the short spacing of steps on the (1,1,3) surface. For the lower-index stepped surfaces the isolated step-pair interaction is found to be different from the ledge-ledge interaction. Comparisons are made of the kink-formation energy, step-step repulsion energy, and the activation energies with available experimental results and other calculations.