biostudies-literatureLu XQNational Natural Science Foundation of China12469-12474https://www.ebi.ac.uk/biostudies/studies/S-EPMC9051253biostudies-literatureUnknown10(21)La-doped boron nanoclusters have received considerable attention due to their unique structures and bonding. Inspired by recent experimental observations of the inverse sandwich <i>D</i> _8h La₂B₈ (1) and triple-decker <i>C</i> _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 <i>O</i> _h La₆&[La@B₂₄]⁺ (3, ¹A_1g) and <i>O</i> _h La₆&[La@B₂₄] (4, ²A_2g) which appear to be the embryos of the metallic one-dimensional La₁₀B₃₂ (5) nanowire, two-dimensional La₃B₁₀ (6) nanosheet, and three-dimensional LaB₆ (7) nanocrystal, facilitating a bottom-up approach to build cubic lanthanide boride nanostructures from gas-phase clusters. Detailed molecular orbital and bonding analyses indicate that effective (d-p)σ, (d-p)π and (d-p)δ covalent coordination interactions exist in La₆&[La@B₂₄]^+/0 (3/4) clusters, while the 1D La₁₀B₃₂ (5), 2D La₃B₁₀ (6), and 3D LaB₆ (7) crystals exhibit mainly electrostatic interactions between the trivalent La centers and cubic B₂₄ frameworks, with weak but discernible coordination contributions from La (5d) ← B (2p) back-donations. The IR and Raman spectra of La₆&[La@B₂₄]^+/0 (3/4) and band structures of La₁₀B₃₂ (5) and La₃B₁₀ (6) are computationally simulated to facilitate their future characterizations.RSC advancesPerfect cubic La-doped boron clusters La₆&[La@B₂₄]^+/0 as the embryos of low-dimensional lanthanide boride nanomaterials.PMC9051253115042132172010200621803037Lu XQMu YWZan WYAo MZLi SDTian XXfalsePerfect cubic La-doped boron clusters La₆&[La@B₂₄]^+/0 as the embryos of low-dimensional lanthanide boride nanomaterials.La-doped boron nanoclusters have received considerable attention due to their unique structures and bonding. Inspired by recent experimental observations of the inverse sandwich <i>D</i> _8h La₂B₈ (1) and triple-decker <i>C</i> _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 <i>O</i> _h La₆&[La@B₂₄]⁺ (3, ¹A_1g) and <i>O</i> _h La₆&[La@B₂₄] (4, ²A_2g) which appear to be the embryos of the metallic one-dimensional La₁₀B₃₂ (5) nanowire, two-dimensional La₃B₁₀ (6) nanosheet, and three-dimensional LaB₆ (7) nanocrystal, facilitating a bottom-up approach to build cubic lanthanide boride nanostructures from gas-phase clusters. Detailed molecular orbital and bonding analyses indicate that effective (d-p)σ, (d-p)π and (d-p)δ covalent coordination interactions exist in La₆&[La@B₂₄]^+/0 (3/4) clusters, while the 1D La₁₀B₃₂ (5), 2D La₃B₁₀ (6), and 3D LaB₆ (7) crystals exhibit mainly electrostatic interactions between the trivalent La centers and cubic B₂₄ frameworks, with weak but discernible coordination contributions from La (5d) ← B (2p) back-donations. The IR and Raman spectra of La₆&[La@B₂₄]^+/0 (3/4) and band structures of La₁₀B₃₂ (5) and La₃B₁₀ (6) are computationally simulated to facilitate their future characterizations.2020-01-01T00:00:00Z2020 Mar2025-04-25T22:58:51.517Z2025-04-06T09:12:19.418ZS-EPMC90512533549757310.1039/d0ra01616k