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Journal of Nanoparticle Research

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01.05.2015 | Research Paper

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

verfasst von: T. H. Andriamiharintsoa, A. Rakotomahevitra, L. Piccolo, C. Goyhenex

Erschienen in: Journal of Nanoparticle Research | Ausgabe 5/2015

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Abstract

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.

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Titel: IrPd nanoalloys: simulations, from surface segregation to local electronic properties
verfasst von: T. H. Andriamiharintsoa
A. Rakotomahevitra
L. Piccolo
C. Goyhenex
Publikationsdatum: 01.05.2015
Verlag: Springer Netherlands
Erschienen in: Journal of Nanoparticle Research / Ausgabe 5/2015
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-015-3020-7

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