TY  - EJOU
AU  - Coronado, Alberto M.  
AU  - Huang, Hanchen  

TI  - Facet-facet barriers on Cu{111} surfaces for Cu dimers
T2  - Computer Modeling in Engineering \& Sciences

PY  - 2005
VL  - 10
IS  - 1
SN  - 1526-1506

AB  - 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. When the two atoms in a dimer diffuse simultaneously, the barrier is 0.97 eV from {111} to {111} facet and 0.62 eV from {111} to {100} facet.
KW  - Facet-facet barriers
KW  -  Activation energies
KW  -  Nudged Elastic Band method

DO  - 10.3970/cmes.2005.010.039