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Jun. 13 2013

RREP Fellows Conference Series: Hector Barron Escobar: "Systematic study of the chemical ordering of Au-Ag bimetallic nanoparticles"

Hector is a Ph.D. Candidate in Physics at University of Texas at San Antonio, USA. He received his RREP Fellowship in 2009.

Bi-metallic nanostructures are of great interest both from the scientific and the technological points of view due to their potential to improve the catalytic properties of novel materials. Their applicability as well as their performance depends critically on their size, shape and composition, either as alloy or core–shell structure. In this work, the structural, electronic and magnetic properties of bi-metallic Au-Ag nanoalloys have been investigated through density functional- theory-based calculations with the SIESTA code.  Using statistical analysis of the calculations for the Mixing Enthalpy and Excess Energy, we predict the most probable gaps and magnetic moments for all the stoichiometries. This approach allows us to link the excess energy to the cluster shape, the stoichiometry, and the chemical configuration.



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