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https://hdl.handle.net/1959.11/63782
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DC Field | Value | Language |
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dc.contributor.author | Duong, Long Van | en |
dc.contributor.author | Tam, Nguyen Minh | en |
dc.contributor.author | Karton, Amir | en |
dc.contributor.author | Nguyen, Minh Tho | en |
dc.date.accessioned | 2024-11-02T11:54:49Z | - |
dc.date.available | 2024-11-02T11:54:49Z | - |
dc.identifier.citation | Dalton Transactions, p. 1-14 | en |
dc.identifier.issn | 1477-9234 | en |
dc.identifier.issn | 1477-9226 | en |
dc.identifier.uri | https://hdl.handle.net/1959.11/63782 | - |
dc.description.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> | en |
dc.language | en | en |
dc.publisher | Royal Society of Chemistry | en |
dc.relation.ispartof | Dalton Transactions | en |
dc.title | Triple-chain boron clusters: lengthening via phosphorus doping and enhancing stability through {P} by {CH} substitution | en |
dc.type | Journal Article | en |
dc.identifier.doi | 10.1039/D4DT02251C | en |
local.contributor.firstname | Long Van | en |
local.contributor.firstname | Nguyen Minh | en |
local.contributor.firstname | Amir | en |
local.contributor.firstname | Minh Tho | en |
local.profile.school | School of Science and Technology | en |
local.profile.email | akarton@une.edu.au | en |
local.output.category | C1 | en |
local.record.place | au | en |
local.record.institution | University of New England | en |
local.publisher.place | United Kingdom | en |
local.format.startpage | 1 | en |
local.format.endpage | 14 | en |
local.peerreviewed | Yes | en |
local.title.subtitle | lengthening via phosphorus doping and enhancing stability through {P} by {CH} substitution | en |
local.contributor.lastname | Duong | en |
local.contributor.lastname | Tam | en |
local.contributor.lastname | Karton | en |
local.contributor.lastname | Nguyen | en |
dc.identifier.staff | une-id:akarton | en |
local.profile.orcid | 0000-0002-7981-508X | en |
local.profile.role | author | en |
local.profile.role | author | en |
local.profile.role | author | en |
local.profile.role | author | en |
local.identifier.unepublicationid | une:1959.11/63782 | en |
local.date.onlineversion | 2024-10-18 | - |
dc.identifier.academiclevel | Academic | en |
dc.identifier.academiclevel | Academic | en |
dc.identifier.academiclevel | Academic | en |
dc.identifier.academiclevel | Academic | en |
local.title.maintitle | Triple-chain boron clusters | en |
local.relation.fundingsourcenote | LVD and MTN are grateful to Van Lang University. This work was undertaken with the assistance of resources to AK from the National Computational Infrastructure (NCI), which is supported by the Australian Government. | en |
local.output.categorydescription | C1 Refereed Article in a Scholarly Journal | en |
local.search.author | Duong, Long Van | en |
local.search.author | Tam, Nguyen Minh | en |
local.search.author | Karton, Amir | en |
local.search.author | Nguyen, Minh Tho | en |
local.open.fileurl | https://rune.une.edu.au/web/retrieve/943c7c36-ffd0-4889-a4b6-dd83240c866a | en |
local.uneassociation | Yes | en |
local.atsiresearch | No | en |
local.sensitive.cultural | No | en |
local.year.available | 2024 | en |
local.fileurl.open | https://rune.une.edu.au/web/retrieve/943c7c36-ffd0-4889-a4b6-dd83240c866a | en |
local.subject.for2020 | 3407 Theoretical and computational chemistry | en |
local.profile.affiliationtype | External Affiliation | en |
local.profile.affiliationtype | External Affiliation | en |
local.profile.affiliationtype | UNE Affiliation | en |
local.profile.affiliationtype | External Affiliation | en |
local.date.moved | 2024-11-06 | en |
Appears in Collections: | Journal Article School of Science and Technology |
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