Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects Conference Paper uri icon


  • Nanocluster morphology (size, crystallographic faces, surface defects), coupled to thermodynamic driving forces, influence surface segregation phenomena. These geometric and thermodynamic effects are studied at several temperatures and overall compositions for Cu-Ni, Ag-Cu, and Ag-Rh. The bond order metal simulation model [Zhu, L.; DePristo, A. E. J Catal 1997, 167, 400] is used in Monte Carlo simulations to describe interatomic interactions. Nanoclusters from 110 to 729 atoms are arranged on stacks of layers corresponding to face-centered cubic crystals. The exposed surfaces are (111), (110), and (331) faces, and the overall composition of the clusters defined in terms of the segregating atoms ranges from 5 to 95%. The effect of surface steps on surface segregation is also investigated. It is found that as overall concentration increases, the effect of surface defects on segregation phenomena becomes more pronounced. The increase in the number of low coordination sites due to the presence of surface steps modifies the layer-by-layer composition profile, causing surface and inner sites in the proximity of the step to become occupied by the segregating atoms. The population on other surfaces becomes depleted, resulting in a lowered total surface segregation. These effects are more noticeable not only at high overall composition but also at high temperatures, especially for the less segregating system, Ag-Cu.

published proceedings

  • International Journal of Quantum Chemistry

altmetric score

  • 3

author list (cited authors)

  • Mainardi, D. S., & Balbuena, P. B.

citation count

  • 34

complete list of authors

  • Mainardi, Daniela S||Balbuena, Perla B

publication date

  • January 1, 2001 11:11 AM