Publicación:
Determination of the threshold of nanoparticle behavior: Structural and electronic properties study of nano-sized copper
Determination of the threshold of nanoparticle behavior: Structural and electronic properties study of nano-sized copper
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Fecha
2014
Autores
Torres-Vega J.J.
Medrano L.R.
Landauro C.V.
Rojas-Tapia J.
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Editor
Elsevier B.V.
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Abstracto
In the present work we determine the threshold of the nanoparticle behavior of copper nanoparticles
by studying their structural and electronic properties. The studied nanoparticles contain from 13 to
8217 atoms and were obtained by molecular dynamics simulations using the Johnson potential for
copper based on the embedded atom method. The results indicate that for small copper nanoparticles
(o1000 atoms, 2.8 nm) the surface plays an important role in their physical properties. Whereas, for
large nanoparticles (42000 atoms, 3.5 nm), with spherical-like external shape and large percentage of
fcc-like local structure, this effect is negligible and their electronic character are similar to such expected
in solid copper. Finally, it has also been shown that copper nanoparticles change their electronic
character, from metallic to insulating, after increasing the strength of the chemical disorder.
Descripción
Palabras clave
Structural transitions,
Chemical disorder,
Copper nanoparticles,
Copper nanoparticles,
Embedded-atom method,
External shape,
Local structure,
Molecular dynamics simulations,
Structural and electronic properties,
Atoms,
Copper,
Metal nanoparticles,
Molecular dynamics,
Electronic properties