{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Lu XQ"],"funding":["National Natural Science Foundation of China"],"pagination":["12469-12474"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9051253"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(21)"],"pubmed_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 <i>D</i> <sub>8h</sub> La<sub>2</sub>B<sub>8</sub> (1) and triple-decker <i>C</i> <sub>2v</sub> La<sub>3</sub>B<sub>14</sub> <sup>-</sup> (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> <sub>h</sub> La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+</sup> (3, <sup>1</sup>A<sub>1g</sub>) and <i>O</i> <sub>h</sub> La<sub>6</sub>&[La@B<sub>24</sub>] (4, <sup>2</sup>A<sub>2g</sub>) which appear to be the embryos of the metallic one-dimensional La<sub>10</sub>B<sub>32</sub> (5) nanowire, two-dimensional La<sub>3</sub>B<sub>10</sub> (6) nanosheet, and three-dimensional LaB<sub>6</sub> (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 La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+/0</sup> (3/4) clusters, while the 1D La<sub>10</sub>B<sub>32</sub> (5), 2D La<sub>3</sub>B<sub>10</sub> (6), and 3D LaB<sub>6</sub> (7) crystals exhibit mainly electrostatic interactions between the trivalent La centers and cubic B<sub>24</sub> frameworks, with weak but discernible coordination contributions from La (5d) ← B (2p) back-donations. The IR and Raman spectra of La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+/0</sup> (3/4) and band structures of La<sub>10</sub>B<sub>32</sub> (5) and La<sub>3</sub>B<sub>10</sub> (6) are computationally simulated to facilitate their future characterizations."],"journal":["RSC advances"],"pubmed_title":["Perfect cubic La-doped boron clusters La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+/0</sup> as the embryos of low-dimensional lanthanide boride nanomaterials."],"pmcid":["PMC9051253"],"funding_grant_id":["11504213","21720102006","21803037"],"pubmed_authors":["Lu XQ","Mu YW","Zan WY","Ao MZ","Li SD","Tian XX"],"additional_accession":[]},"is_claimable":false,"name":"Perfect cubic La-doped boron clusters La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+/0</sup> as the embryos of low-dimensional lanthanide boride nanomaterials.","description":"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> <sub>8h</sub> La<sub>2</sub>B<sub>8</sub> (1) and triple-decker <i>C</i> <sub>2v</sub> La<sub>3</sub>B<sub>14</sub> <sup>-</sup> (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> <sub>h</sub> La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+</sup> (3, <sup>1</sup>A<sub>1g</sub>) and <i>O</i> <sub>h</sub> La<sub>6</sub>&[La@B<sub>24</sub>] (4, <sup>2</sup>A<sub>2g</sub>) which appear to be the embryos of the metallic one-dimensional La<sub>10</sub>B<sub>32</sub> (5) nanowire, two-dimensional La<sub>3</sub>B<sub>10</sub> (6) nanosheet, and three-dimensional LaB<sub>6</sub> (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 La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+/0</sup> (3/4) clusters, while the 1D La<sub>10</sub>B<sub>32</sub> (5), 2D La<sub>3</sub>B<sub>10</sub> (6), and 3D LaB<sub>6</sub> (7) crystals exhibit mainly electrostatic interactions between the trivalent La centers and cubic B<sub>24</sub> frameworks, with weak but discernible coordination contributions from La (5d) ← B (2p) back-donations. The IR and Raman spectra of La<sub>6</sub>&[La@B<sub>24</sub>]<sup>+/0</sup> (3/4) and band structures of La<sub>10</sub>B<sub>32</sub> (5) and La<sub>3</sub>B<sub>10</sub> (6) are computationally simulated to facilitate their future characterizations.","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Mar","modification":"2025-04-25T22:58:51.517Z","creation":"2025-04-06T09:12:19.418Z"},"accession":"S-EPMC9051253","cross_references":{"pubmed":["35497573"],"doi":["10.1039/d0ra01616k"]}}