Concerted Diffusion Research Articles

A novel tool for Surface Electronic Structure Calculations—insight into surface self‐diffusion on metals

The diffusion of adatom clusters on surfaces and the nature and energetics of diffusion across a step are crucial in the synthesis of tailored materials, for example growing a structure involving atom A on substrate B. A recently developed method enables the study of such diffusion including concerted substitution diffusion, the mode in which atom A dives into the surface replacing atom B (see figure). The various aspects of the new method are presented. magnified image