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

Abstract

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.

How to Calculate Condensed Matter Electronic Structure Based on Multi-Electron Atom Semi-Classical Model

“…and electronic structure (electronic density-of-states (DoS) maxima positions, band gap, impurity energy levels, etc.) parameters were calculated [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21]; as well as some of isotopic effects in solids were successfully interpreted.…”

B13+is a Tri‐Spoke Wheel: A New Revelation through Electronic Structure Analysis

“…They have also shown that these clusters satisfy Huckel's rule of aromaticity/antiaromaticity and are hydrocarbon analogues of boron clusters. Recently Chkhartishvili [23] has extended Fermi's old diatomic model [24] to compute the binding energies of multi atomic boron clusters, showing that cationic boron clusters are always more stable than the neutral and anionic boron clusters. Recent studies have revealed that unusual higher stability of B 13 + is due to double aromatic (both σ and π) character of this system.…”