Artículo
Atomistic modeling of Ag, Au, and Pt nanoframes
Fioressi, Silvina Ethel
; Bacelo, Daniel Enrique
; Bozzolo, Guillermo; Mosca, Hugo Osvaldo; del Grosso, Mariela Fernanda
Fecha de publicación:
02/2015
Editorial:
Elsevier Science
Revista:
Computational Materials Science
ISSN:
0927-0256
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Cubic monoatomic nanoframes of Ag, Au, and Pt were modeled in terms of their evolution with temperature. Using an approximate quantum method for the energetics, Monte Carlo atomistic simulations were performed to determine the critical temperatures at which the nanoframe evolves from its original shape to either a cluster of nanoparticles after all sides of the frame are broken, or to a large cluster after collapsing onto its own internal void. The mechanisms by which these two behaviors take place are discussed within the framework of a simple rule which determines the relationship between the structural factors (side and width) that characterize the transition from one to the other.
Palabras clave:
BFS method
,
Nanoframes
,
Metallic nanocages
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Bozzolo, Guillermo; Mosca, Hugo Osvaldo; del Grosso, Mariela Fernanda; Atomistic modeling of Ag, Au, and Pt nanoframes; Elsevier Science; Computational Materials Science; 98; 2-2015; 142-148
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