Ab initio determination of Ehrlich–Schwoebel barriers on Cu{111}

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Using the density-functional-theory based ab initio method, the authors determine the Ehrlich–Schwoebel barrier as a function of step thickness. The prototype material system is a Cu⟨110⟩ step of B type on a {111} surface. The calculation results show that the diffusion barrier of an adatom is 0.06eV on a flat Cu{111} surface, 0.16eV down a monolayer step, 0.39eV down a two-layer step, and 0.40eV down a multiple-layer step. The results, particularly the transition from 0.16to0.40eV, will have major impacts on the design of surface facets during synthesis of thin films and nanorods.