Diffusion barriers for Ag and Cu adatoms on the terraces and step edges on Cu(100) and Ag(100): An ab initio study

摘要: We present the results of density-functional-theory-based calculations for activation energies diffusion adatoms (Cu or Ag) on Cu(100) and Ag(100) with without steps. find that only Cu Ag(100), exchange is dominant mechanism terraces. On other hand, at step edges, except Ag Cu(100). This result also indicates incorporation atoms into edges costs 330 meV, while energy cost edge much higher (about 700 meV). hierarchy Ehrlich-Schwoebel barriers to be: 170 meV Cu(100); 60 20 $\ensuremath{-}30\text{ }\text{meV}$ $(\ensuremath{-}270\text{ }\text{meV})$ Ag(100). These point a striking difference in growth modes layers