Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes

Cage-like and core-shell metallo-borospherenes exhibit interesting structures bonding. Based on extensive global searches first-principles theory calculations, we predict herein the perfect tetrahedral cage-like Td La4B24 (1) La4B29 (2), La4B29+ (3), La4B29− (4) which all possess same geometrical symmetry as their carbon fullerene counterpart C28, with four equivalent interconnected B6 triangles cage surface nona-coordinate La centers in conjoined η9-B9 rings. In these tetra-La-doped boron complexes, La4[B@B4@B24]0/+/− (2/3/4) structural motif of 1 + 4 28 contain a B-centered B@B4 core La-decorated shell, negatively charged tetra-coordinate B− at center being analog C CH4 (B− ~ C). Detailed orbital bonding analyses indicate that lanthanide boride complexes are spherically aromatic nature universal La--B9 (d-p) σ δ coordination pattern. The IR, Raman, UV-Vis or photoelectron spectra novel computationally simulated to facilitate spectral characterizations.