DFT calculations of structural and electronic features for mono and dual Pb-doped models of graphene

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dc.authoridCakmak, Necla/0000-0001-5989-6663
dc.contributor.authorAl-Haideri, L. M. H.
dc.contributor.authorCakmak, N.
dc.date.accessioned2024-09-29T15:54:39Z
dc.date.available2024-09-29T15:54:39Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractMono and dual lead (Pb)-doped models of graphene were investigated in this work by means of performing density functional theory (DFT) calculations. Coronene was considered in this work as a representative structure of graphene in a molecular scale. For dual Pb-doped models, two conformations of Cis and Trans were investigated by putting two Pb atoms at the same side of graphene in the Cis model and locating two Pb atoms at the opposite sides in the Trans model. The models were optimized to obtain the minimized energy structures, which were confirmed by the evaluated non-imaginary frequencies. Molecular and atomic features were obtained to recognize the effects of Pb dopant on structural and electronic features of graphene for making a comparison for the investigated models. As the main achievements of this work, the models were successfully optimized by better benefits of formation of the Cis model in comparison with the other models. Based on the evaluated electronic features, developments of further applications could be expected for such models systems.en_US
dc.identifier.doi10.1007/s12648-021-02223-w
dc.identifier.endpage2800en_US
dc.identifier.issn0973-1458
dc.identifier.issn0974-9845
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-85118192662en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage2795en_US
dc.identifier.urihttps://doi.org/10.1007/s12648-021-02223-w
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4203
dc.identifier.volume96en_US
dc.identifier.wosWOS:000711318200002en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIndian Assoc Cultivation Scienceen_US
dc.relation.ispartofIndian Journal of Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectGrapheneen_US
dc.subjectCoroneneen_US
dc.subjectLeaden_US
dc.subjectDopeden_US
dc.subjectDensity functional theoryen_US
dc.titleDFT calculations of structural and electronic features for mono and dual Pb-doped models of grapheneen_US
dc.typeArticleen_US

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