A bridge between silicon and gold structures. Resemblance between W@Si162+ and W@Au12 clusters

Abstract

W@Au₁₂ is a prominent bare cluster featuring an icosahedral symmetry, with 18-cluster electrons (ce) in a 1S²1P⁶1D¹⁰ filled electronic shell structure, providing useful guidelines for designing building blocks towards functional nanostructures. Here, we evaluate a related silicon-based cluster, W@Si₁₆^2+, featuring two sets of superatomic shells in a 1S²1P⁶1D¹⁰1F¹⁴2S²1G¹⁸2P⁶2D¹⁰ electronic structure in terms of endohedral bonding and magnetic behavior to reveal its aromatic behavior. Our results denote the formation of a long-range magnetic behavior, which is similarly found for both W@Au₁₂ and W@Si₁₆²⁺ clusters, supporting their resemblance ascribed as spherical aromatic units, unraveling a bridge between silicon and gold-based clusters. These results encourage further evaluation of silicon relatives to gold clusters towards achieving stable silicon-based cluster building units.