Triple-chain boron clusters: lengthening via phosphorus doping and enhancing stability through {P} by {CH} substitution

Author(s)
Duong, Long Van
Tam, Nguyen Minh
Karton, Amir
Nguyen, Minh Tho
Publication Date
2024-12-14
Abstract
<p>This theoretical study presents novel insights into the doping of boron clusters with an increasing number of dopant atoms, ranging from 1 to 4, that preserve the integrity of the original boron framework. The triple-chain forms of clusters B<sub>10</sub> and B<sub>16</sub> remain unchanged upon sequential addition of P atoms, showcasing a perfect isolobal substitution of {P} with {CH}. Similarities in the number of delocalized electrons are observed between pure and doped boron clusters, alongside the subsequent substitution of {P} with {CH}. All triple-chain structures exhibit high thermodynamic stability, having low vertical attachment energies and high vertical ionization energies. The lowest-lying isomer of B<sub>16</sub>P<sub>4</sub> has thus a triple-chain shape instead of a tetrahedral <i>T</i><sub>d</sub> form as previously reported. While AdNDP analysis confirms the number of globally delocalized electrons, it differs much from a previous interpretation. The magnetic ring current maps support the double aromaticity of triple-chain structures. Electron counting rules established for triple-chain structures are verified. The particle-in-a-rectangular-box model elucidates the relationship between the structure size and electron configuration and aids in understanding the transition from antiaromatic to aromatic configurations. The self-locking phenomenon is crucial for adhering to the triple chain model and satisfying electron configuration requirements.<p>
Citation
Dalton Transactions, v.46, p. 18528-18541
ISSN
1477-9234
1477-9226
Link
Publisher
Royal Society of Chemistry
Rights
Attribution-NonCommercial 4.0 International
Title
Triple-chain boron clusters: lengthening via phosphorus doping and enhancing stability through {P} by {CH} substitution
Type of document
Journal Article
Entity Type
Publication

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