On the stability and structure relaxation of metallic nanocages

Abstract

The problem of the thermal stability of mono- and binary metallic nanocages consisting of gold and silver atoms with the same nuclearity of 3000 atoms is considered. The initial configurations of nanocages were obtained in the ClusterEvolution software by cutting them out of a larger icosahedron. The heating process for studying the thermal stability/instability was simulated in the Metropolis software using the Monte Carlo method and the Metropolis scheme. The interatomic interaction was described by the tight-binding potential. The influence of the composition, characteristic dimensions (inner and outer radii), and the shape of the inner surface in the initial configuration on the thermal stability of nanocages was studied. The temperature of complete collapse of the internal cavity of nanocages was determined. The results of calculations of the temperature dependence of the average local density and the local density profiles at different temperatures corresponding to different initial configurations, as well as the temperature evolution of the fractions of crystalline structures in them, are presented and analyzed.

Keywords

• atomistic simulation
• monte carlo method
• tight-binding potential
• metal nanocages
• thermal effects
• stability/instability
• local density
• crystalline phases