It is well-known that transition-metal-doping induces dramatic changes in the structures and bonding of small boron clusters, as demonstrated by the newly observed perfect inverse sandwich D8h [La(Z8 -B8)La] and D9h [La(Z9 -B9)La] . Based on extensive global minimum searches and first-principles theory calculations, we predict herein the possibility of perfect endohedral trihedral metallo-borospherene D3h La@[La5&B30] (1, 3 A0 1) and its monoanion Cs La@[La5&B30] (2, 2 A0 ) and dianion D3h La@[La5&B30] 2 (3, 1 A0 1). These La-doped boron clusters are composed of three inverse sandwich La(Z8 -B8)La on the waist and two inverse sandwich La(Z9 -B9)La on the top and bottom which share one apex La atom at the center and six periphery B2 units between neighboring Z8 -B8 and Z9 -B9 rings, with three octocoordinate La atoms and two nona-coordinate La atoms as integrated parts of the cage surface. Detailed adaptive natural density partitioning (AdNDP) and iso-chemical shielding surface (ICSS) analyses indicate that La@[La5&B30] 0/ /2 (1/2/3) are spherically aromatic in nature. The one-dimensional nanowire La4B21 (4, P31m) constructed from D3h La@[La5&B30] (1) along the C3 axis of the system appears to be metallic. The IR and Raman spectra of La@[La5&B30] (1) and photoelectron spectroscopy of the slightly distorted Cs La@[La5&B30] (2) are theoretically simulated to facilitate their spectroscopic characterizations.
