Binding of In and Pb surfactants on Cu{1 1 1} surfaces

Surfactants generally affect both diffusion and nucleation on surfaces, and their function depends on their spatial distribution. Using density-functional-theory based ab initio calculations, the authors have determined the binding energies of In and Pb surfactants at various surface sites of Cu{1 1 1}. The calculation results show that In surfactant prefers incorporation inside/near surface steps or inside top terrace layer, in contrast to at adatom positions. The relative preference among step and terrace sites depends on the availability of surface vacancies, which form either during deposition without sufficient diffusion or by thermal activation. The preference of In surfactant inside top terrace layer makes it effective in the generation of strain on terrace and the slow-down of Cu adatom diffusion. In contrast, incorporation of Pb surfactant inside top terrace is energetically less preferable. As a result, Pb surfactant is less effective in the generation of strain on terrace.