Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

Levan Chkhartishvili

doi:10.3390/molecules27051469

Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

Molecules. 2022 Feb 22;27(5):1469. doi: 10.3390/molecules27051469.

Author

Levan Chkhartishvili^{1

2}

Affiliations

¹ Department of Engineering Physics, Georgian Technical University, 77 Merab Kostava Avenue, Tbilisi 0160, Georgia.
² Boron and Powder Composite Materials Laboratory, Ferdinand Tavadze Metallurgy and Materials Science Institute, 8b Elizbar Mindeli Street, Tbilisi 0186, Georgia.

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 B_n, 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.

Keywords: bond length; boron; charge state; formation probability; planar cluster; relative stability; specific binding energy.