Kd. Shiang et Tt. Tsong, MOLECULAR-DYNAMICS STUDY OF SELF-DIFFUSION - IRIDIUM DIMERS ON IRIDIUM SURFACES, Physical review. B, Condensed matter, 49(11), 1994, pp. 7670-7678
Using a molecular-dynamics simulation, we have investigated the mechan
isms of single dimer self-diffusion on the (111), (001), and (110) sur
faces of fcc iridium. We use a realistic many-body potential, namely,
the Rosato-Guillope-Legrand model potential, which involves empirical
fittings of bulk properties of the solid. On the (001) and (110) surfa
ces, evidence of atomic diffusion by exchange mechanisms of the dimer
atoms with substrate atoms are found. This is in good agreement with f
ield-ion microscope observations. In addition, a preliminary investiga
tion of the mechanisms of self-diffusion of iridium trimer on the (110
) plane has also been carried out.