DFT calculations of plutonium-doped conical nanocarbons: Exploring structural and electronic features

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dc.authoridCakmak, Necla/0000-0001-5989-6663
dc.contributor.authorAl-Haideri, Lina Majeed Haider
dc.contributor.authorCakmak, Necla
dc.contributor.authorAal-Shabeeb, Khalid Hadi Mahdi
dc.contributor.authorDhumad, Adil Muala
dc.date.accessioned2024-09-29T16:07:58Z
dc.date.available2024-09-29T16:07:58Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractBy the importance of performing investigations on developing characteristic features of nano-based materials for assigning their further applications, this work was done to recognize such features for plutonium (Pu)-doped conical nanocarbons materials. Density functional theory (DFT) calculations were performed for providing information of this work. Three models of conical nanocarbons with disclination angles of 120, 180, and 240 degrees were investigated, in which the Pu atom was doped at the apex of conical structure yielding the models of PuNC120, PuNC180, and PuNC240. Accordingly, formations of four, three, and two PU-C chemical bonds were examined by considering such models systems. The results indicated the PuNC120 with four Pu-C bonds was the distinguished model of this work showing remarkable electronic and conductivity features. As a consequence, the models systems were recognized based on the structural and electronic features to be designated for further applications.en_US
dc.identifier.doi10.3233/MGC-220023
dc.identifier.endpage1130en_US
dc.identifier.issn1024-1221
dc.identifier.issn1745-1167
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85145736085en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage1123en_US
dc.identifier.urihttps://doi.org/10.3233/MGC-220023
dc.identifier.urihttps://hdl.handle.net/20.500.14619/7288
dc.identifier.volume21en_US
dc.identifier.wosWOS:000904015700013en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIos Pressen_US
dc.relation.ispartofMain Group Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPlutoniumen_US
dc.subjectconical nanocarbonsen_US
dc.subjectatomic-dopeden_US
dc.subjectDFTen_US
dc.titleDFT calculations of plutonium-doped conical nanocarbons: Exploring structural and electronic featuresen_US
dc.typeArticleen_US

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