Adsorption-induced lattice relaxation and diffusion by concerted substitution

Abstract

Ab initio calculations show that the barrier to surface self-diffusion by concerted substitution (CS) is lower on those transition-metal (100) surfaces where the substrate relaxation around an adatom, and the corresponding energy gain, are greater. Stress calculations contradict the notion that lower barrier CS corresponds to larger tensile stress reduction along the CS diffusion path.