The role of lattice vibrations in adatom diffusion at metal stepped surfaces

We present results of calculations of thermodynamic functions for single atom diffusion at a stepped surface of Cu(100) within the framework of transition state theory. Thermodynamic functions which contribute to the prefactors and activation barriers are calculated from local vibrational density of states extracted using a real space Green's function method with the force constants derived from interaction potentials based on the embedded atom method. We further discuss the sensitivity of the local vibrational density of states to the local atomic environment. (c) 2005 Elsevier B.V. All rights reserved.