Faceting preferences for Au(N) and Pd(N) nanoclusters with high-symmetry motifs

The structural preferences of nanoparticles are important for understanding their chemical properties and potential applications, and remain widely debated. Based on recent experimental observations, we present calculations on the stability of high-symmetry AuN and PdN clusters of various structural motifs, performing a systematic search of faceting preferences using mathematical constructs, a semi-empirical potential with two different parameter sets, and a quasi-Newtonian minimisation technique. We have studied the preferred ratios of (100) and (111) faces for two experimentally observed nanostructures: (a) FCC crystals, comparing octahedra with 8 (111) faces to cuboctahedra where the vertices have been systematically removed (for N