Structural, electronic, and magnetic properties of M12C80 clusters (M = Mo, W): A new class of magnetic fullerene-like materials

Metal-decorated fullerenes have garnered increasing attention due to their captivating configurations and novel properties, particularly their unique magnetic characteristics. In this work, the magnetic M₁₂C₈₀ clusters (M = Mo, W) have been thoroughly investigated, alongside their structural and electronic properties. Density functional theory calculations reveal that these clusters exhibit high stability with I-symmetry, resembling the configuration of a Catalan pentagon hexahedron. Analysis of the electronic structure indicates that the magnetic moments primarily originate from the d-electrons of the transition metal atoms (Mo, W), resulting in a total magnetic moment of 18 μ_B for each cluster. This study expands the repertoire of metal-doped fullerene structures and provides valuable insights into the design of novel magnetic fullerene-like materials.