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

Alberto M. Coronado1, Hanchen Huang2
Facultad de Ingeniería Mecánica, Universidad Nacional de Ingeniería, Lima, Peru mail: beto cm@yahoo.com
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, NY, USA mail:hanchen@rpi.edu

Computer Modeling in Engineering & Sciences 2005, 10(1), 39-44. https://doi.org/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. 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.

Keywords

Facet-facet barriers, Activation energies, Nudged Elastic Band method.

Cite This Article

Coronado, A. M., Huang, H. (2005). Facet-facet barriers on Cu{111} surfaces for Cu dimers. CMES-Computer Modeling in Engineering & Sciences, 10(1), 39–44.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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