Artículo
Toward Controlled Morphology of FeCu Nanoparticles: Cu Concentration and Size Effects
Rojas Nunez, Javier; Gonzalez Valdes, Rafael Ignacio; Bringa, Eduardo Marcial
; Allende, Sebastian; Sepúlveda, Pamela; Arancibia Miranda, Nicolás; Baltazar, Samuel E.
Fecha de publicación:
04/2018
Editorial:
American Chemical Society
Revista:
Journal of Physical Chemistry C
ISSN:
1932-7447
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Bimetallic nanoparticles (NPs) can be tailored by varying the concentration of their constituent elements, resulting in novel structures and/or configurations, leading to interesting electronic, mechanical, and chemical properties. In this paper, by means of molecular dynamics calculations, we study the morphology of bimetallic FeCu NPs as a function of the Cu concentration. Our results evidence a core-shell (CS) structure for low Cu concentrations and a Janus (JN)-like morphology for high Cu content. Structural and energy characterizations were performed to determine the atomic-scale behavior of the NPs. Using a continuous model to describe immiscible components, we obtain a stability transition curve between CS and JN-like structures for several NP sizes and concentrations. Results from both methods are compared with experimental data obtained for NPs with low and high Cu content, evidencing a good agreement among the three approaches.
Palabras clave:
NANOPARTICLE
,
SIMULATIONS
,
FeCu
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Identificadores
Colecciones
Articulos(CCT - MENDOZA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - MENDOZA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - MENDOZA
Citación
Rojas Nunez, Javier; Gonzalez Valdes, Rafael Ignacio; Bringa, Eduardo Marcial; Allende, Sebastian; Sepúlveda, Pamela; et al.; Toward Controlled Morphology of FeCu Nanoparticles: Cu Concentration and Size Effects; American Chemical Society; Journal of Physical Chemistry C; 122; 15; 4-2018; 8528-8534
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