Structure of large gold clusters obtained by global optimization using the minima hopping method

Abstract

The energetic ground state of gold clusters with up to 318 atoms consists of complex geometries that have only a limited resemblance to the perfect icosahedra, decahedra, and octahedra that are encountered for some magic numbers. The structure changes in most cases completely by the addition of a single atom. Other low-energy structures are so close in energy that their Boltzmann weight is not negligible at room temperature.