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On the selective decoration of facets in metallic nanoparticles

Published online by Cambridge University Press:  16 May 2012

M.M. Mariscal ,
O.A. Oviedo  and
E.P.M. Leiva
M.M. Mariscal*
Affiliation:
INFIQC/CONICET, Departamento de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, XUA5000, Córdoba, Argentina
O.A. Oviedo
Affiliation:
INFIQC/CONICET, Departamento de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, XUA5000, Córdoba, Argentina
E.P.M. Leiva
Affiliation:
INFIQC/CONICET, Departamento de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, XUA5000, Córdoba, Argentina
*
a)Address all correspondence to this author. e-mail: marmariscal@fcq.unc.edu.ar
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Abstract

This work presents key modeling aspects that are central to the manipulation of the decoration of metallic nanoparticles by a thin shell of a metal of different chemical nature. The concept of underpotential deposition is generalized to nanoparticles. An all-atom model, taking into account many-body interactions by means of the embedded atom potential, was used to represent nanoparticles of different sizes and atomic adsorbates on them. A full set of state-of-the-art computer simulations are performed for a model system, showing that selective decoration of facets is possible. The trends observed in the present work are in good qualitative agreement with experimental data reported very recently.

Type
Invited Feature Paper
Information
Journal of Materials Research , Volume 27 , Issue 14 , 28 July 2012 , pp. 1777 - 1786
Copyright
Copyright © Materials Research Society 2012

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