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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) ; 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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