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    Facet-facet barriers on Cu{111} surfaces for Cu dimers

    Alberto M. Coronado1, Hanchen Huang2

    CMES-Computer Modeling in Engineering & Sciences, Vol.10, No.1, pp. 39-44, 2005, DOI:10.3970/cmes.2005.010.039

    Abstract Nanostructure fabrication or surface processing in general is predominantly kinetics-limited. One of the kinetics factors is surface diffusion, which involves intricate interplay between the diffusing atoms and substrate atoms. On Cu{111} surfaces, both adatoms and dimers diffuse very fast. Recent studies have shown that adatoms encounter a large facet-facet barrier, even though their conventional Ehrlich-Schwoebel barriers are small. This work examines the facet-facet diffusion barriers of dimers. Our results show that a dimer prefers diffusion through atom-by-atom mechanism, having a barrier of 0.52 eV from {111} to {111} facet and a barrier of 0.55 eV from {111} to {100} facet.… More >

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