Modeling the Size Dependency of the Stability of Metal Nanoparticles

In this work, we use density functional theory (DFT) to study cuboctahedral, octahedral and cubic nanoparticles of the late transition metals as well as Al and Mg in order to identify their stability as a function of size. We developed a simple model that not only includes the surface energies as in the commonly used Wulff construction but additionally accounts for energies related to edges and corners. Importantly, this model only requires the bulk cohesive energy and the surface energies of the fcc(111) and fcc(100) surfaces, which are used to extrapolate to lower coordination numbers. We find that our model estimates the stability of nanoparticles with a mean absolute error of only 0.09 eV.