Sc@B₂₈^-, Ti@B₂₈, V@B₂₈⁺, and V@B₂₉^2-: Spherically Aromatic Endohedral Seashell-like Metallo-Borospherenes.

ABSTRACT: Transition-metal-doped boron nanoclusters exhibit unique structures and bonding in chemistry. Using the experimentally observed seashell-like borospherenes C₂ B₂₈^-/0 and C_s B₂₉^- as ligands and based on extensive first-principles theory calculations, we predict herein a series of novel transition-metal-centered endohedral seashell-like metallo-borospherenes C₂ Sc@B₂₈^- (1), C₂ Ti@B₂₈ (2), C₂ V@B₂₈⁺ (3), and C_s V@B₂₉^2- (4) which, as the global minima of the complex systems, turn out to be the boron analogues of dibenzenechromium D_6h

SUBMITTER: Zhang T 

PROVIDER: S-EPMC10179789 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature