Chkhartishvili Levan
Department of Engineering Physics, Georgian Technical University, 77 Merab Kostava Avenue, Tbilisi 0160, Georgia.
Boron and Powder Composite Materials Laboratory, Ferdinand Tavadze Metallurgy and Materials Science Institute, 8b Elizbar Mindeli Street, Tbilisi 0186, Georgia.
Molecules. 2022 Feb 22;27(5):1469. doi: 10.3390/molecules27051469.
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, = 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.
在最近引入的现象学双原子分子模型中，将团簇想象为成对原子间化学键的特定结构，据此估算了中性、单阴离子和单阳离子电荷态下小型全硼平面团簇(B_n)（(n = 1 - 15)）的比（每个原子）结合能。理论上获得的它们相对稳定性/形成概率的层级关系不仅与先前计算结果相关，还与富硼材料蒸发/烧蚀过程中产生的硼平面团簇的现有实验质谱相关。双原子方法所特有的结合能有些高估，这可能与先前计算中所采用近似方法的差异以及这些能量的测量误差有关。根据双原子分子模型，预计每个硼原子的平衡结合能和硼 - 硼键长分别在(0.37 - 6.26)电子伏特和(1.58 - 1.65)埃的范围内。
