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Article Dans Une Revue Computational and Theoretical Chemistry Année : 2017

Magic compositions in Pd-Au nanoalloys

Beien Zhu
  • Fonction : Auteur
Alexis Front
  • Fonction : Auteur
Hazar Guesmi
  • Fonction : Auteur
Jérôme Creuze
Bernard Legrand

Résumé

We identified new magic compositions of Pd-Au nanolloys of simple symmetries according to the icosahedral and the cubic truncated octahedral structures. Chemically ordered structures as well as segregated ones are characterized using Monte Carlo simulations in semi-grand canonical ensemble and tightbinding semi-empirical potential fitted to ab initio calculations for the Pd-Au system. Ordering and surface (or core) segregation phenomena can be distinguished by their behavior as a function of the temperature: chemical ordering at surface or in the core disappears above a critical temperature (which is lower or equal to the bulk alloy order-disorder temperature), whereas surface/core segregation (core-shell structures) remains at high temperature, although the interfacial profile is less abrupt.

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Chimie
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Dates et versions

hal-03547790 , version 1 (31-01-2022)

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Christine Mottet, Beien Zhu, Alexis Front, Hazar Guesmi, Jérôme Creuze, et al.. Magic compositions in Pd-Au nanoalloys. Computational and Theoretical Chemistry, 2017, 1107, pp.49-56. ⟨10.1016/j.comptc.2016.12.023⟩. ⟨hal-03547790⟩
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