The nature of the triple B B, double, B B, single, B–B, and one-electron, B.B boron-boron bonds from the topological analysis of electron localisation function (ELF) perspective

Mierzwa, Grzegorz; Gordon, Agnieszka J.; Berski, Sławomir

doi:10.1016/j.molstruc.2020.128530

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2024

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Cited by 7 publications

(2 citation statements)

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“…In particular, cohesive energy graphs are available for elemental boron, i.e., B-B, and some boroncontaining systems: B-N, B-Hf, B-Zr and B-C-N. The local nature of different types of boronboron bonds-B•B, B-B, B=B and B≡B-from the topological analysis of ELF (Electron Localization Function) perspective was investigated [66] in number of boron-containing molecules.…”

Section: Discussionmentioning

confidence: 99%

Construction of semiclassical interatomic B–B pair potential to characterize all-boron nanomaterials

Chkhartishvili

2023

CAN

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Section: Discussionmentioning

confidence: 99%

Construction of semiclassical interatomic B–B pair potential to characterize all-boron nanomaterials

Chkhartishvili

2023

CAN

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“…In Reference [ 47 ], the local nature of different types of boron–boron bonds from the topological analysis of ELF (Electron Localization Function) perspective was investigated in 23 boron-containing molecules.…”

Section: Introductionmentioning

confidence: 99%

Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

Chkhartishvili

2022

Molecules

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In the recently introduced phenomenological diatomic molecular model imagining the clusters as certain constructions of pair interatomic chemical bonds, there are estimated specific (per atom) binding energies of small all-boron planar clusters Bn, n = 1–15, in neutral single-anionic and single-cationic charge states. The theoretically obtained hierarchy of their relative stability/formation probability correlates not only with results of previous calculations, but also with available experimental mass-spectra of boron planar clusters generated in process of evaporation/ablation of boron-rich materials. Some overestimation in binding energies that are characteristic of the diatomic approach could be related to differences in approximations made during previous calculations, as well as measurement errors of these energies. According to the diatomic molecular model, equilibrium binding energies per B atom and B–B bond lengths are expected within ranges 0.37–6.26 eV and 1.58–1.65 Å, respectively.

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Stabilization of Boron and Carbon Clusters with Transition Metal Coordination – An Electron Density andDFTStudy

Rahane,

Agarwal,

Saha

et al. 2024

Electron Density

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The nature of the triple B B, double, B B, single, B–B, and one-electron, B.B boron-boron bonds from the topological analysis of electron localisation function (ELF) perspective

Cited by 7 publications

References 80 publications

Construction of semiclassical interatomic B–B pair potential to characterize all-boron nanomaterials

Construction of semiclassical interatomic B–B pair potential to characterize all-boron nanomaterials

Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

Stabilization of Boron and Carbon Clusters with Transition Metal Coordination – An Electron Density andDFTStudy

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