The results of calculations of the thermodynamic functions for single atom diffusion at a stepped surface of Cu(100) were presented within the framework of transition state theory. Thermodynamic functions which contributed to the pre-factors and activation barriers were calculated from local vibrational density of states extracted by using a real space Green’s function method with the force constants derived from interaction potentials based upon the embedded atom method. The sensitivity of the local vibrational density of states to the local atomic environment was also considered.

The Role of Lattice Vibrations in Adatom Diffusion at Metal Stepped Surfaces. S.Durukanoğlu, A.Kara, T.S.Rahman: Surface Science, 2005, 587[1-2], 128-33