Archimedean polyhedron structure yields a lower energy atomic cluster Original Research Article

Icosahedral structures are generally accepted as the lowest energy geometries for clusters of 13 ≤ n ≤ 147 atoms of the same type. Here we propose a novel structure for the 38-atoms cluster, possessing remarkable characteristics: 1. (i) its Lennard-Jones potential energy is below the minimum reported in the literature; 2. (ii) as it can be embedded in a face-centered cubic lattice, it does not present five-fold symmetries; 3. (iii) its core is composed by six atoms at the vertices of an octahedron, decorated by 32 additional atoms to exhibit the shape of a tetrakaidecahedron, one of the beautiful Archimedean polyhedra. Our findings arose by linking the exponential tunneling method for global optimization with geometrical intuition to provide promisory starting configurations.