Evaluation of static atomic charges in elementary nanostructures: Boron planar clusters

Tornike Odishvili, Levan Chkhartishvili

Article ID: 11815
Vol 8, Issue 3, 2025

VIEWS - 19 (Abstract)

Abstract


Static atomic charges affect key ground-state parameters of boron quasi-planar clusters Bn, n ≤ 20, which serve as building blocks of borophenes and other two-dimensional boron-based materials promising for various advanced applications. Assuming that the outer valence shells partial electron density of the constituent B atoms are shared between them proportionally to their coordination numbers, the static atomic charges in small boron planar clusters in the electrically neutral and positively and negatively singly charged states are estimated to be in the ranges of –0.750e (B70) to +0.535e (B200), –0.500e (B7+, B8+, and B9+) to +0.556e (B17+), and –1.000e (B7–) to +0.512e (B20–), respectively.

Keywords


static atomic charge; coordination number; valence electron; cluster; boron

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DOI: https://doi.org/10.24294/can11815

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