Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

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.

Effect of Static Atomic Charges on Small Elemental Clusters: Evidence from Boron

“…Clusters binding energy can be estimated in frames of the diatomic model based on the interatomic bonding saturation property. As for the all-boron small (quasi)planar clusters, to the best our knowledge there are no reports on their diatomic investigation unless our previous estimates of their relative stabilities [10][11][12][13] and also dipole moments [14,15]. Results obtained in this way are summarized in reviews [16,17].…”

“…Above relations have been used [20] to find bonds length and specific (per atom) binding energy for small n = 2-15 boron planar clusters B n . Calculations were based on semiempirical expressions and with numerical coefficients found from the experimental data available for diboron molecule B 2 .…”

Relative stability of planar clusters B11, B12, and B13 in neutral- and charged-states

“…In our previous studies [20][21][22][23] , relations (2), ( 3), ( 4) are used to estimate effective static atomic charges, dipole moment, and specific binding energy in the boron planar clusters.…”

Boron-Based Cluster Modeling and Simulations: Application Point of View

“…The smallest borospherene that has been discovered is B À 28 and other motifs for borophene are B À 26 ,B À 35 ,B À 37 , and B À 38 . Experimental and theoretical studies revealed that 0D boron clusters with B À n (n < 38) structure are planar and quasi-planar, and their stability is the result of delocalized multicentric bonding [8][9][10][11]. They also demonstrated that the B n (31 ≤ n ≤ 50) clusters can have a tubular structure [10].…”