A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection

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dc.authoridAl-SAWAFF, ZAID/0000-0001-8789-4905
dc.authoridSENTURK DALGIC, SERAP/0000-0003-2541-9214
dc.authorwosidAl-SAWAFF, ZAID/G-7867-2019
dc.contributor.authorDalgic, Serap Senturk
dc.contributor.authorAl-Sawaff, Zaid H.
dc.contributor.authorDalgic, Seyfettin
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2024-06-12T11:15:55Z
dc.date.available2024-06-12T11:15:55Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this work, we have presented a comparative study on Ribavirin (RBV) drug sensing and detection on the pristine and functionalized single-wall carbon nanotubes (f-SWCNTs) by Density Functional Theory (DFT) method. The pristine and metal-doped zigzag (4,0) and (6,0) SWCNTs were first considered for the RBV adsorption. All the probable positions of RBV adsorption were investigated to find which one is energetically favourable. The topology analysis of the Quantum theory of atoms in a molecule (QTAIM) with non-covalent interactions (NCI-RDG), Frontier molecular orbitals (FMO), Density of states (DOS), and non-linear optical (NLO) analysis were carried out to understand the molecular structure, electrical, electronic and optical prop-erties of complexes. The charge analysis indicates that charge transfer is from the adsorbed RBV to the pristine and metal-doped (4,0) and (6,0) SWCNTs. The highest values of adsorption energies for Al-, Si-doped and pristine (4,0) SWCNTs were determined as-34.688,-87.999 and-10.382 kcal/mol, respectively, whereas corre-sponding values for metal-doped and pristine (6,0) SWCNTs are about-43.592,-20.661 and-12.414 kcal/mol, respectively. The results suggest that those bare and metal-doped (4,0) SWCNTs and (6,0) Si-SWCNTs can serve as promising sensors in practical applications to detect, recognize and carrier RBV drug for its medicinal drug delivery applications. Based on the NLO properties of (6,0) Si-SWCNTs and pristine (6,0) SWCNT (with an acceptable recovery time of 279s and first hyper polarizability value of & beta; = 229.25 x 10-30 cm5 esu- 1), those nanotubes may be possible candidates to be used as the optoelectronic sensor for RBV drug. The appropriate short length of nanotubes was obtained.en_US
dc.identifier.doi10.1016/j.mssp.2023.107360
dc.identifier.issn1369-8001
dc.identifier.issn1873-4081
dc.identifier.scopus2-s2.0-85149716841en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.mssp.2023.107360
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24115
dc.identifier.volume158en_US
dc.identifier.wosWOS:001013248700001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Sci Ltden_US
dc.relation.ispartofMaterials Science In Semiconductor Processingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSwcntsen_US
dc.subjectRibavirinen_US
dc.subjectDFT Calculationsen_US
dc.subjectSensorsen_US
dc.subjectDrug Carrieren_US
dc.subjectDrug Delivery Vehicleen_US
dc.subjectCOVID-19en_US
dc.subjectDoped Carbon Nanotubesen_US
dc.subjectElectronic-Structureen_US
dc.subjectAdsorption Propertiesen_US
dc.subjectOptical-Propertiesen_US
dc.subjectFinite-Lengthen_US
dc.subjectDeliveryen_US
dc.subjectFullerenesen_US
dc.subjectMetalen_US
dc.subjectConductivityen_US
dc.subjectNanocarrieren_US
dc.subjectConversionen_US
dc.titleA comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detectionen_US
dc.typeArticleen_US

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