Thermal Stability of Ag, Au,and Pt Nanoframes: An Atomistic Simulation

S. FIORESSI; D. BACELO; G. BOZZOLO; H.O. MOSCA; M. F. DEL GROSSO

Buenos Aires

Workshop; Primer Workshop Latinoamericano de Modelado Molecular y Simulación Computacional; 2016

Nanocages of nobel metals have been the subject of numerous studies for their application in photothermal therapy, cancer cell imaging, and radiotherapybecause they are biocompatible and have the potential to perform selective drug delivery. In this study, an approximated quantum method for the energetics using Monte Carlo atomistic simulations (Bozzolo-Ferrante-Smith method for alloys) is applied to modelcubic nanoframes of Ag, Au, and Ptin terms of their evolution with temperature. The critical temperatures at which nanoframesof different composition and sizeloose its original shape are calculated. The simulations show that nanocages evolve 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. Both, structural factors and composition, determines the mechanism by which these two behaviors take place and the critical parameters of the transition.