Enhanced adsorption of fluoroquinolone antibiotic on the surface of the Mg-, Ca-, Fe- and Zn-doped C60 fullerenes: DFT and TD-DFT approach

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dc.contributor.author Muz, İskender
dc.date.accessioned 2022-06-21T14:00:56Z
dc.date.available 2022-06-21T14:00:56Z
dc.date.issued 2022-06
dc.identifier.uri https://doi.org/10.1016/j.mtcomm.2022.103798
dc.identifier.uri http://hdl.handle.net/20.500.11787/7275
dc.description.abstract The fluoroquinolone (FQ) adsorption on Mg-, Ca-, Fe- and Zn-doped fullerenes is examined by density functional theory (DFT) for the first time. The results indicate that the substitution or doping of Mg, Ca, Fe and Zn atoms on C60 enhances the chemical reactivity and sensitivity toward the FQ. Moreover, the FQ can be physically absorbed at the surface of Mg-, Ca-, Fe- and Zn-doped C60 fullerenes. The adsorption energy reaches the highest value for Ca-doped fullerene, with a level of − 46.63 kcal/mol. It is also found that the electrical conductivity of Ca-doped fullerene increased with the FQ adsorption. As a result, the Ca-doped fullerene can produce an electrical signal at the presence of the FQ which helps to detect it. All these results show that Ca-doped fullerene could be a good candidate for nano biosensor applications. tr_TR
dc.language.iso eng tr_TR
dc.publisher Elsevier tr_TR
dc.relation.isversionof 10.1016/j.mtcomm.2022.103798 tr_TR
dc.rights info:eu-repo/semantics/restrictedAccess tr_TR
dc.title Enhanced adsorption of fluoroquinolone antibiotic on the surface of the Mg-, Ca-, Fe- and Zn-doped C60 fullerenes: DFT and TD-DFT approach tr_TR
dc.type article tr_TR
dc.relation.journal Materials Today Communications tr_TR
dc.contributor.department Nevşehir Hacı Bektaş Veli Üniversitesi/eğitim fakültesi/matematik ve fen bilimleri eğitimi bölümü/fen bilgisi eğitimi anabilim dalı tr_TR
dc.contributor.authorID 33985 tr_TR
dc.identifier.volume 31 tr_TR
dc.identifier.startpage 103798 tr_TR


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