IrPd nanoalloys: simulations, from surface segregation to local electronic properties - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Nanoparticle Research Année : 2015

IrPd nanoalloys: simulations, from surface segregation to local electronic properties

T. H. Andriamiharintsoa
  • Fonction : Auteur
A. Rakotomahevitra
  • Fonction : Auteur
C. Goyhenex

Résumé

Using semi-empirical modeling, namely tight-binding at different levels of accuracy, the chemical, crystallographic, and electronic structures of bimetallic IrPd nanoparticles are characterized. For the purpose, model cuboctahedral particles containing 561 atoms are considered. Atomistic simulations show that core-shell nanoparticles are highly stable, with a strong surface segregation of Pd, at least for one atomic shell thickness. Within self-consistent tight-binding calculations founded on the density functional theory, an accurate insight is given into the electronic structure of these materials which have a high potential as catalysts.
Fichier non déposé

Dates et versions

hal-01172687 , version 1 (07-07-2015)

Identifiants

Citer

T. H. Andriamiharintsoa, A. Rakotomahevitra, L. Piccolo, C. Goyhenex. IrPd nanoalloys: simulations, from surface segregation to local electronic properties. Journal of Nanoparticle Research, 2015, 17 (5), pp.217. ⟨10.1007/s11051-015-3020-7⟩. ⟨hal-01172687⟩
60 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More