Atomistic modeling of Ag, Au, and Pt nanoframes

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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 sh...

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Autor principal: Fioressi, S.E
Otros Autores: Bacelo, D.E, Bozzolo, G., Mosca, Hugo Osvaldo, Del Grosso, M.F
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Elsevier 2015
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Fioressi, S.E. 
245 1 0 |a Atomistic modeling of Ag, Au, and Pt nanoframes 
260 |b Elsevier  |c 2015 
270 1 0 |m Bozzolo, G.; Loyola University of Maryland, 4501 N. Charles St, United States 
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504 |a Bozzolo, G., Khalil, J., Noebe, R.D., (2002) Comput. Mater. Sci., 24, p. 457 
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506 |2 openaire  |e Política editorial 
520 3 |a 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. © 2014 Elsevier B.V. All rights reserved.  |l eng 
593 |a Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, CP 1426, Argentina 
593 |a Consejo Nacional de Investigaciones Científicas y Técnicas, Buenos Aires, Argentina 
593 |a Loyola University of Maryland, 4501 N. Charles St, Baltimore, MD 21210, United States 
593 |a Grupo de Caracterización y Modelación de Materiales, UTN, FRGP, H. Yrigoyen 288, Gral. Pacheco, B1617FRP, Argentina 
593 |a Materia Condensada, Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. Gral. Paz 1499, San Martín, B1650KNA, Argentina 
593 |a Sub-Gcia. de Tecnología y Aplicaciones de Aceleradores, Comisión Nacional de Energía Atómica, Av. Gral. Paz 1499, San Martín, B1650KNA, Argentina 
690 1 0 |a BFS METHOD 
690 1 0 |a METALLIC NANOCAGES 
690 1 0 |a NANOFRAMES 
690 1 0 |a PLATINUM 
690 1 0 |a ATOMISTIC MODELING 
690 1 0 |a BFS METHOD 
690 1 0 |a CRITICAL TEMPERATURES 
690 1 0 |a MONTE CARLO ATOMISTIC SIMULATIONS 
690 1 0 |a NANOCAGES 
690 1 0 |a NANOFRAMES 
690 1 0 |a QUANTUM METHODS 
690 1 0 |a STRUCTURAL FACTOR 
690 1 0 |a MONTE CARLO METHODS 
700 1 |a Bacelo, D.E. 
700 1 |a Bozzolo, G. 
700 1 |a Mosca, Hugo Osvaldo 
700 1 |a Del Grosso, M.F. 
773 0 |d Elsevier, 2015  |g v. 98  |h pp. 142-148  |p Comput Mater Sci  |x 09270256  |w (AR-BaUEN)CENRE-4273  |t Computational Materials Science 
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856 4 0 |u https://doi.org/10.1016/j.commatsci.2014.11.003  |y DOI 
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