Title
Atomic and electronic structure transformations of silver nanoparticles under rapid cooling conditions
Date Issued
08 April 2009
Access level
open access
Resource Type
journal article
Abstract
The structural evolution and dynamics of silver nanodrops Ag2869 (4.4nm in diameter) under rapid cooling conditions have been studied by means of molecular dynamics simulations and electronic density of state calculations. The interaction of silver atoms is modelled by a tight-binding semiempirical interatomic potential proposed by Cleri and Rosato. The pair correlation functions and the pair analysis technique are used to reveal the structural transition in the process of solidification. It is shown that Ag nanoparticles evolve into different nanostructures under different cooling processes. At a cooling rate of 1.5625 × 1013Ks-1 the nanoparticles preserve an amorphous-like structure containing a large amount of 1551 and 1541pairs which correspond to icosahedral symmetry. For a lower cooling rate (1.5625 × 1012Ks-1), the nanoparticles transform into a crystal-like structure consisting mainly of 1421 and 1422 pairs which correspond to the face centred cubic and hexagonal close packed structures, respectively. The variations of the electronic density of states for the differently cooled nanoparticles are small, but in correspondence with the structural changes. © 2009 IOP Publishing Ltd.
Volume
21
Issue
5
Language
English
OCDE Knowledge area
Mineralogía Ingeniería civil
Scopus EID
2-s2.0-63649141752
Source
Journal of Physics Condensed Matter
ISSN of the container
09538984
Sources of information: Directorio de Producción Científica Scopus