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Moreira, Emanuel Melo Isaac; Brito, B. G. A.; Hai, Guo‐Qiang; Cândido, Ladir

doi:10.1016/j.cplett.2020.137636

Cited by 6 publications

(3 citation statements)

References 45 publications

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“…B 4 has a close-shell singlet ground state with a valence electron configuration of … (b 3u ) 2 (a g ) 2 (a g ) 0 (b 1u ) 0 (b 2g ) 0 . [32][33][34][35] As shown in Figure S3, the highest occupied molecular orbital (HOMO, a g ) is a delocalized σ bonding orbital, while the lowest unoccupied molecular orbital (LUMO, a g ) is a σ* antibonding orbital between the B3 and B4 atoms (see Figure 1 for the labels of the atoms). The LUMO + 1 (b 1u ) and LUMO + 2 (b 2g ) are the nonbonding orbitals consisting of the p x (B1) and p z (B2) atomic orbitals, respectively.…”

Section: Resultsmentioning

confidence: 99%

Ligand‐Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster

Zhao

Wang

et al. 2022

ChemPhysChem

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A neutral boron carbonyl complex B 4 (CO) 3 is generated in the gas phase and is characterized by infrared plus vacuum ultraviolet (IR + VUV) two-color ionization spectroscopy and quantum chemical calculations. The complex is identified to have a planar C 2v structure with three CO ligands terminally coordinated to a rhombus B 4 core. It has a closed-shell singlet ground state that correlates to an excited state of B 4 . Bonding analyses on B 4 (CO) 3 as well as the previously reported B 4 and B 4 (CO) 2 indicate that the electronic structure of rhombus tetraboron cluster changes from a close-shell singlet to an open-shell singlet in B 4 (CO) 2 and to a close-shell singlet in B 4 (CO) 3 , demonstrating that the electronic structures of boron clusters can be effectively tuned via sequential CO ligand coordination.

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Section: Resultsmentioning

confidence: 99%

Ligand‐Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster

Zhao

Wang

et al. 2022

ChemPhysChem

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“…39,40 This approach has been applied in the study of the structures of different kinds of metal clusters. 32,41,42 The obtained results of d av and ECN for the boron clusters in the ground states and some isomers of higher energies are summarized in Table 1. The spin states of different structures are also indicated in the table by their multiplicity M s .…”

Section: Resultsmentioning

confidence: 99%

“…Previously, we applied the Quantum Monte Carlo (QMC) method to calculate the ground-state energies of the neutral boron clusters B n with up to 13 atoms. 32 We also investigated the valence electron binding energies and the aromaticity of B 3 and B 4 boron clusters. 33 Our calculations showed that the fixed-node diffusion Monte Carlo (FN-DMC) simulation can provide quite accurate ground-state energies of the boron clusters with electron correlation effects.…”

Section: Introductionmentioning

confidence: 99%

Electron correlation effects in boron clusters BQn (for Q = −1, 0, 1 and n ≤ 13) based on quantum Monte Carlo simulations

Moreira

Brito

Hai

et al. 2022

Phys. Chem. Chem. Phys.

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Geometry and electronic properties of alkali metal (rubidium) doped boron clusters

Gao,

Yuan,

et al. 2023

Int J of Quantum Chemistry

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Alkali metal‐doped boron clusters have captured much attention because of their novel electronic properties and structural evolution. In the study of RbBn0/− (n = 2–12) clusters, the minimum global search of the potential energy surface and structure optimization at the level of PBE1PBE by using the CALYPSO method and Gaussian package coupled with DFT calculation; the geometrical structures and electronic properties are systematically investigated. At n = 8, the ground‐state structures are composed of an Rb atom above B atoms, forming a structurally stable pagoda cone. By stability analysis and charge transfer calculation, the RbB8− cluster shows more stability. It found that s‐p hybridization between Rb atom and B atoms as well as s‐p hybridization between B atoms is one of the reasons for the outstanding stability exhibited in the RbB80/− clusters by using DOS and HOMO–LUMO orbital contour maps. The chemical bonding of the RbB80/− groups was analyzed by using the AdNDP method, and B atoms with larger numbers readily form multi‐center chemical bonds with the Rb atom. From the results of the bonding analysis, the interaction between the Rb atom and B atoms strengthens the stability of the RbB80/− clusters. It is hoped that this work provides a direction for experimental manipulation.

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A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n=<

Cited by 6 publications

References 45 publications

Ligand‐Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster

Ligand‐Induced Tuning of the Electronic Structure of Rhombus Tetraboron Cluster

Electron correlation effects in boron clusters BQn (for Q = −1, 0, 1 and n ≤ 13) based on quantum Monte Carlo simulations

Geometry and electronic properties of alkali metal (rubidium) doped boron clusters

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