Tuning Elastic Properties of Metallic Nanoparticles by Shape Controlling: From Atomistic to Continuous Models

Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, atomic-scale (molecular dynamics) and continuous (finite elements) calculations is used to investigate in details gold nanoparticles under deformation. By combining these two approaches, it is shown that the elastic properties of such nano-objects are driven by their size but, above all, by their shape. This outcome is achieved by introducing a descriptor in the analysis of the results enabling to distinguish among the different nanoparticle shapes studied in the present work. In addition, other transition-metal nanoparticles are considered (copper and platinum) using the aforementioned approach. The same strong dependence of the elastic properties with the shape is revealed, thus highlighting the universal character of the achievements.

Automated summary

Understanding the mechanical properties of metallic nanoparticles is crucial for their applications. Atomic-scale and continuous calculations are used to analyze gold nanoparticles and reveal that the elastic properties are influenced by their shape rather than size. A descriptor is introduced to distinguish different nanoparticle shapes. The same dependence on shape is observed for copper and platinum nanoparticles, highlighting the universality of the findings.