Atomistic modeling of Ag, Au, and Pt nanoframes

• Published in: Computational materials science 2015-02, Vol.98, p.142-148
• Main Authors: Fioressi, Silvina E., Bacelo, Daniel E., Bozzolo, Guillermo, Mosca, Hugo O., del Grosso, Mariela F.
• Format: Article
• Language: English
• Subjects: Approximation; BFS method; Clusters; Computer simulation; Evolution; Gold; Metallic nanocages; Nanoframes; Nanostructure; Platinum; Silver
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.11.003

[Display omitted] •A purely computational approach was developed for the study of metallic nanoframes.•Cubic monoatomic nanoframes of Ag, Au, and Pt were studied with atomistic Monte Carlo simulations.•Their evolution with temperature as a function of size and width is presented.•We observed transitions to a cluster of separate nanoparticles, or a compact large nanocluster.•A simple numerical rule was developed to estimate the critical temperatures. 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.