Energy features of an adiabatically loaded anharmonic oscillator

2022

Molecules

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.

Section: Methodsmentioning

confidence: 99%

Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

2022

Molecules

“…Based on the pair interactions approximation, microscopic theory of expansion and its generalization to the periodical structures allow correct estimation of the thermal expansion coefficient for number of crystalline substances [9] . Despite its simplicity, the diatomic model is still successfully used to calculate anharmonic effects in solids [10] . An analogous approach was used by us to explain isotopic effects of thermal expansion and melting in all-boron lattices [11][12][13][14][15] .…”

Section: Methods Of Calculationsmentioning

confidence: 99%

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

2020

CAN

Theoretically, within the diatomic model, the relative stability of most abundant boron clusters B11, B12, and B13 with planar structures in neutral, positive and negative charged-states is studied. According to the specific (per atom) binding energy criterion, B12+ (6.49 eV) is found to be the most stable boron cluster, while B11– + B13+ (5.83 eV) neutral pair is expected to present the preferable ablation channel for boron-rich solids. Obtained results would be applicable in production of boron-clusters-based nanostructured coating materials with super-properties such as lightness, hardness, conductivity, chemical inertness, neutron-absorption, etc., making them especially effective for protection against cracking, wear, corrosion, neutron- and electromagnetic-radiations, etc.

Section: Based On Various Ab Initio Methods Specific Binding Energy Amentioning

confidence: 99%

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

2019

CAN

Theoretically, within the diatomic model, there is studied the relative stability of most abundant boron clusters B11, B12, and B13 with planar structures in neutral, positively and negatively charge-states. According to the specific (pet atom) binding energy criterion, B12+ (6.49 eV) is found to be the most stable boron cluster, while B11– + B13+ (5.83 eV) neutral pair is expected to present the preferable ablation channel for boron-rich solids. Obtained results would be applicable in production of boron-clusters-based nanostructured coating materials with super-properties such as lightness, hardness, conductivity, chemically inertness, neutron-absorption, etc. making them especially effective for protection against cracking, wear, corrosion, neutron- and electromagnetic-radiations, etc.