Local structural and vibrational properties of stepped surfaces: Cu(211), Cu(511), and Cu(331)

Abstract

We present a comparative study of the local structural and vibrational properties of three regularly stepped surfaces of Cu which have similar terrace widths. The local vibrational density of states are evaluated using a real-space method with the force-constant matrix generated from a many-body, semiempirical potential based on the embedded-atom method. We find that the multilayer relaxation pattern for Cu(331) is quite different from Cu(211) and Cu(511). Furthermore, we show that the relaxations of the step atoms are dictated by the lower coordinations of their surrounding atoms. Our calculations also show that the local vibrational properties of the three vicinal surfaces of Cu are sensitive to their local atomic environment.