A theoretical study of atom ordering in copper–gold nanoalloy clusters
Abstract
Energy calculations have been carried out on high symmetry icosahedral and cuboctahedral Cu–Au nanoalloy clusters of various compositions, with the interatomic interactions modelled by the Gupta many-body potential. For each composition, the lowest energy isomers (“homotops”) tend to have predominantly Au atoms on the surface and Cu atoms in the core, and this phenomenon is explained in terms of surface energy, atomic size and trends in cohesive energies. A number of order parameters and