Probing the Structures and Lanthanum–Lanthanum Bonding in La2Bn– (n = 4–6) Clusters

Burkhardt, Jordan; Chen, Teng-Teng; Chen, Wei-Jia; Yuan, Dao-Fu; Li, Wan-Lu; Wang, Lai-Sheng

doi:10.1021/acs.inorgchem.4c02950

Inorg. Chem.

2024

DOI: 10.1021/acs.inorgchem.4c02950

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Probing the Structures and Lanthanum–Lanthanum Bonding in La₂B_n^– (n = 4–6) Clusters

Jordan Burkhardt,

Teng-Teng Chen,

Wei-Jia Chen

et al.

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Cited by 3 publications

References 59 publications

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Decoding the structural and electronic variations in M2Bn- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design

Mei,

Wang,

Zhang

et al. 2024

Physics Letters A

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Decoding the structural and electronic variations in M2Bn- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design

Mei,

Wang,

Zhang

et al. 2024

Physics Letters A

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Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U₂B₆ Complex Enabled by a B₆ Ring

Burkhardt,

2024

Inorg. Chem.

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Traditional σ, π, and δ types of covalent chemical bonding have been extensively studied for nearly a century. In contrast, ϕ-type bonding involving nf (n = 4, 5) orbitals has received less attention due to their high contraction and minimal orbital overlap. Herein, we theoretically predict a singly occupied ϕ•••ϕ bonding between two 5f orbitals, facilitated by B 6 group orbitals in the hexa-boron diuranium inverse sandwich structure of U 2 B 6 . From ab initio quantum chemical calculations, the global minimum structure has a septuplet state with D 6h symmetry. Chemical bonding analyses reveal that the 5f and 6d atomic orbitals of the two uranium atoms interact with the ligand orbitals of the central B 6 ring, exhibiting favorable energy matching and symmetry compatibility to form delocalized σ-, π-, δ-, and ϕ-type bonding orbitals. Notably, even though the ϕ•••ϕ bonding orbital is singly occupied, it still has a significant role in stability and cannot be overlooked. Furthermore, the U 2 B 6 cluster model can be viewed as a building block of UB 2 solid materials from both geometric and electronic perspectives. This work predicts the first example of ϕ•••ϕ bonding, highlighting the complexity and diversity of chemical bonds formed in actinide boride clusters.

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On the remarkable resistance to oxidation by the Bi ₁₈ ⁻ cluster

Ma,

Chen,

et al. 2024

Sci. Adv.

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The reactivity of Bi n − clusters ( n = 2 to 30) with O 2 is found to display even-odd alternations. The open-shell even-sized Bi n − clusters are more reactive than the closed-shell odd-sized clusters, except Bi 18 − , which exhibits no observable reactivity toward O 2 . We have investigated the structure and bonding of Bi 18 − to understand its remarkable resistance to oxidation. We find that the most stable structure of Bi 18 − consists of two Bi 8 cages linked by a Bi 2 dimer, where each atom is bonded to three neighboring atoms. Chemical bonding analyses reveal that each Bi uses its three 6 p electrons to form three covalent bonds with its neighbors, resulting in a Bi 18 − cluster without any dangling bonds. We find that the robust Bi 18 framework along with the totally delocalized unpaired electron is responsible for the surprising inertness of Bi 18 − toward O 2 . The Bi 18 framework is similar to that in Hittorf’s phosphorus, suggesting the possibility to create bismuth nanoclusters with interesting structures and properties.

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Probing the Structures and Lanthanum–Lanthanum Bonding in La₂B_n^– (n = 4–6) Clusters

Cited by 3 publications

References 59 publications

Decoding the structural and electronic variations in M2Bn- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design

Decoding the structural and electronic variations in M2Bn- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design

Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U₂B₆ Complex Enabled by a B₆ Ring

On the remarkable resistance to oxidation by the Bi ₁₈ ⁻ cluster

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Probing the Structures and Lanthanum–Lanthanum Bonding in La2Bn– (n = 4–6) Clusters

Cited by 3 publications

References 59 publications

Decoding the structural and electronic variations in M2Bn- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design

Decoding the structural and electronic variations in M2Bn- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design

Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U2B6 Complex Enabled by a B6 Ring

On the remarkable resistance to oxidation by the Bi 18 − cluster

Contact Info

Product

Resources

About

Probing the Structures and Lanthanum–Lanthanum Bonding in La₂B_n^– (n = 4–6) Clusters

Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U₂B₆ Complex Enabled by a B₆ Ring

On the remarkable resistance to oxidation by the Bi ₁₈ ⁻ cluster