Structure of Polyhedral Nanoparticles with Cubic Lattice: Theoretical Analysis

We examine the structure of compact metal nanoparticles (NPs) forming polyhedral sections of face-centered cubic (fcc) and body-centered cubic (bcc) lattices, which are confined by facets characterized by highly dense [Formula: see text], [Formula: see text] and [Formula: see text] monolayers. Together with the constraint that the NPs exhibit the same point symmetry as the ideal cubic lattice, i.e., [Formula: see text], different types of generic NPs serve for the definition of general compact polyhedral cubic NPs. Their structural properties, such as shape, size and surface facets, can be described by only three integer-valued polyhedral NP parameters [Formula: see text], [Formula: see text] and [Formula: see text]. Corresponding analytical details are discussed with visualization of characteristic examples. While the overall NP shapes are quite similar between the different cubic lattice types, structural fine details differ. In particular, monolayer planes of adjacent NP facets can join at corners and edges which are not occupied by atoms of the ideal lattice. This gives rise to microfacets and narrow facet strips depending on the lattice type. The discussion illustrates the complexity of seemingly simple NPs in a quantitative account. The geometric relationships of the model particles can also be used to classify shapes and estimate sizes of real compact metal NPs observed by experiment.