Thermal Stability of Hollow Porous Gold Nanoparticles: A Molecular Dynamics Study

Hollow nanoparticle structures play a major role in nanotechnology and nanoscience since their surface to volume ratio is significantly larger than that of filled ones. While porous hollow nanoparticles offer a significant improvement of the available surface area, there is a lack of theoretical understanding, and scarce experimental information, on how the porosity controls or dominates the stability. Here we use classical molecular dynamics simulations to shed light on the particular characteristics and properties of gold porous hollow nanoparticles and how they differ from the nonporous ones. Adopting gold as a prototype, we show how, as the temperature increases, the porosity introduces surface stress and minor transitions that lead to various scenarios, from partial shrinkage for small filling factors to abrupt compression and the loss of spherical shape for large filling. Our work provides new insights into the stability limits of porous hollow nanoparticles, with important implications for the design and practical use of these enhanced geometries.