The global search of the most energetically stable structures of metal clusters is a task of primordial relevance in the study of these structures, since the specific details of the ordering and composition at the surface of the clusters will determine in great measure their catalytic and optical properties. This task is far from simple, specially for nanoalloys, since the energy landscape of a cluster with a specific composition and size may be composed of series of local minima and maxima that make difficult the search of the global minimum. Any searching strategy other than a whole covering of the energy landscape is inherently incomplete, and thus the certainty of finding a global minimum is not 100% in the majority of cases. Because of this, the theoretical search of a global minimum becomes in practice the search of a good local minimum [1,2]
icosahedron
mackey
anti-mackey
[1] F. Baletto, R. Ferrando, Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects. Rev. Mod. Phys. 77, 371–423 (2005)
[2] Sergio Mejia-Rosales "Simulation of Metal Clusters and Nanostructures" Metal Nanoparticles and Clusters