Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/63782
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dc.contributor.authorDuong, Long Vanen
dc.contributor.authorTam, Nguyen Minhen
dc.contributor.authorKarton, Amiren
dc.contributor.authorNguyen, Minh Thoen
dc.date.accessioned2024-11-02T11:54:49Z-
dc.date.available2024-11-02T11:54:49Z-
dc.identifier.citationDalton Transactions, p. 1-14en
dc.identifier.issn1477-9234en
dc.identifier.issn1477-9226en
dc.identifier.urihttps://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.languageenen
dc.publisherRoyal Society of Chemistryen
dc.relation.ispartofDalton Transactionsen
dc.titleTriple-chain boron clusters: lengthening via phosphorus doping and enhancing stability through {P} by {CH} substitutionen
dc.typeJournal Articleen
dc.identifier.doi10.1039/D4DT02251Cen
local.contributor.firstnameLong Vanen
local.contributor.firstnameNguyen Minhen
local.contributor.firstnameAmiren
local.contributor.firstnameMinh Thoen
local.profile.schoolSchool of Science and Technologyen
local.profile.emailakarton@une.edu.auen
local.output.categoryC1en
local.record.placeauen
local.record.institutionUniversity of New Englanden
local.publisher.placeUnited Kingdomen
local.format.startpage1en
local.format.endpage14en
local.peerreviewedYesen
local.title.subtitlelengthening via phosphorus doping and enhancing stability through {P} by {CH} substitutionen
local.contributor.lastnameDuongen
local.contributor.lastnameTamen
local.contributor.lastnameKartonen
local.contributor.lastnameNguyenen
dc.identifier.staffune-id:akartonen
local.profile.orcid0000-0002-7981-508Xen
local.profile.roleauthoren
local.profile.roleauthoren
local.profile.roleauthoren
local.profile.roleauthoren
local.identifier.unepublicationidune:1959.11/63782en
local.date.onlineversion2024-10-18-
dc.identifier.academiclevelAcademicen
dc.identifier.academiclevelAcademicen
dc.identifier.academiclevelAcademicen
dc.identifier.academiclevelAcademicen
local.title.maintitleTriple-chain boron clustersen
local.relation.fundingsourcenoteLVD 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.categorydescriptionC1 Refereed Article in a Scholarly Journalen
local.search.authorDuong, Long Vanen
local.search.authorTam, Nguyen Minhen
local.search.authorKarton, Amiren
local.search.authorNguyen, Minh Thoen
local.open.fileurlhttps://rune.une.edu.au/web/retrieve/943c7c36-ffd0-4889-a4b6-dd83240c866aen
local.uneassociationYesen
local.atsiresearchNoen
local.sensitive.culturalNoen
local.year.available2024en
local.fileurl.openhttps://rune.une.edu.au/web/retrieve/943c7c36-ffd0-4889-a4b6-dd83240c866aen
local.subject.for20203407 Theoretical and computational chemistryen
local.profile.affiliationtypeExternal Affiliationen
local.profile.affiliationtypeExternal Affiliationen
local.profile.affiliationtypeUNE Affiliationen
local.profile.affiliationtypeExternal Affiliationen
local.date.moved2024-11-06en
Appears in Collections:Journal Article
School of Science and Technology
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