Relative Stability of Boron Planar Clusters in Diatomic Molecular Model.

Levan Chkhartishvili

doi:10.3390/molecules27051469

Abstract

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.

Highlights

In the recently introduced phenomenological diatomic molecular model imagining the clusters as certain constructions of pair interatomic chemical bonds, there are estimated specific binding energies of small all-boron planar clusters Bn, n = 1–15, in neutral single-anionic and single-cationic charge states
Specific binding energy or binding energy per chemical formula unit of the substance clustered form serves for important factor determining relative stabilities and, affects the relative concentrations of clusters with different numbers of formula units synthesized during a formation process
Results and Discussion binding energy we calculated for boron small planar clusters onlyonly in their ground-state structures

Summary

Introduction

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. A quasi-planar boron cluster B35 with a double-hexagonal hole at the center has been reported [11] as a flexible structural motif for borophene allotropies, as it can be used to construct atom-thin boron sheets with various hexagonal hole densities. In this regard, it should be noted that, depending on the number of atoms and formation kinetics, boron clusters can take several different shapes.

Methods

Results

Conclusion