Fullerene-superatom nanocluster adducts. On the C₆₀-M@Si₁₆²⁺ (M=Cr, Mo, W) interaction towards hybrid materials

The formation of hybrid materials is fundamental for the design and obtention of tunable molecular materials for advancing molecular electronics and nanotechnology. Here, the M@Si₁₆²⁺ (M = Cr, Mo, W) triad and their M@Si₁₆²⁺-C₆₀ adducts, highlight the nature and charge transfer properties of spherical aromatic superatoms interacting with C₆₀ fullerene. Our results show strong orbital interactions in M@Si₁₆²⁺-C₆₀ pairs, featuring a short intermolecular distances and significant charge transfer. High electronic coupling and ultrafast charge transfer rates, modeled by Marcus theory, suggest the potential of inorganic superatom over fullerene to be of desirable potential in development of efficient electron transport between well defined structural units. These findings position M@Si₁₆²⁺ clusters as promising superatomic building blocks for tunable hybrid fullerene-based materials towards development of molecular electronics and nanotechnology, encouraging further evaluation of different superatom-fullerene hybrid structures.