Perfect cubic La-doped boron clusters La₆&[La@B₂₄]^+/0 as the embryos of low-dimensional lanthanide boride nanomaterials.

ABSTRACT: La-doped boron nanoclusters have received considerable attention due to their unique structures and bonding. Inspired by recent experimental observations of the inverse sandwich D _8h La₂B₈ (1) and triple-decker C _2v La₃B₁₄ ^- (2) and based on extensive global searches and first-principles theory investigations, we present herein the possibility of the perfect cubic La-doped boron clusters O _h La₆&[La@B₂₄]⁺ (3, ¹A_1g) and O _h La₆&[La@B₂₄] (4, ²A_2g) which appear to be the embryos of the metallic one-dimensional La₁₀B₃₂ (5) nanowire, two-dimensional L

SUBMITTER: Lu XQ 

PROVIDER: S-EPMC9051253 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature