Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/63782
Title: Triple-chain boron clusters: lengthening via phosphorus doping and enhancing stability through {P} by {CH} substitution
Contributor(s): Duong, Long Van (author); Tam, Nguyen Minh (author); Karton, Amir  (author)orcid ; Nguyen, Minh Tho (author)
Early Online Version: 2024-10-18
DOI: 10.1039/D4DT02251C
Handle Link: https://hdl.handle.net/1959.11/63782
Abstract: 

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 B10 and B16 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 B16P4 has thus a triple-chain shape instead of a tetrahedral Td 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.

Publication Type: Journal Article
Source of Publication: Dalton Transactions, p. 1-14
Publisher: Royal Society of Chemistry
Place of Publication: United Kingdom
ISSN: 1477-9234
1477-9226
Fields of Research (FoR) 2020: 3407 Theoretical and computational chemistry
Peer Reviewed: Yes
HERDC Category Description: C1 Refereed Article in a Scholarly Journal
Appears in Collections:Journal Article
School of Science and Technology

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