Diffusion mechanism for trimers on Ag(111) surfaces and across facet-facet edges

Authors

  • Boris Aguiar Facultad de Ingeniería Mecánica, Universidad Nacional de Ingeniería. Lima, Perú
  • Alberto Coronado Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechinc Institute, USA.

Keywords:

Barreras faceta-faceta, energías de activación, energías de activación, método Nudged Elastic Band

Abstract

Energy barriers for the diffusion of atoms across multilayer facets are a key factor in surface processing and nanostructure fabrication. This work presents molecular statics calculations of diffusing Ag trimers near and across Ag{ 111} facet-facet edges. We calculate activation energies using Effective Medium Theory, as a total energy calculator, and Nudged Elastic Band method to obtain the minimum energy path. The simulation results show that near the edge and before diffusing down, the trimer prefers a closed triangle configuration. (HCP-T). The facet-facet barrier increases gradually with the number of facet layers. After the second layer the barriers reach a constant value of 0.35, 0.45 and 0.53 eV for atoms, dimers and trimers respectively.

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Published

2006-06-01

How to Cite

Aguiar, B., & Coronado, A. (2006). Diffusion mechanism for trimers on Ag(111) surfaces and across facet-facet edges. Journal of the Science Faculty @ UNI, 10(1), 42–45. Retrieved from https://revistas.uni.edu.pe/index.php/revciuni/article/view/2413

Issue

Vol. 10 No. 1 (2006)

Section

Artículos

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Copyright (c) 2006 Journal of the Science Faculty @ UNI

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