Investigation of detection and adsorption properties of ?-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory

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dc.contributor.authorParlak C.
dc.contributor.authorTepe M.
dc.contributor.authorBağlayan Ö.
dc.contributor.authorAlver Ö.
dc.date.accessioned2021-05-03T20:52:09Z
dc.date.available2021-05-03T20:52:09Z
dc.date.issued2020
dc.description.abstract?-propiolactone (BPL) appears as an important element of many medicinal applications particularly in the production of vaccines. Since it also shows some carcinogenic properties, the controlled usage of BPL in every step of the production of new substances extra attention must be paid. In this work, based on the density functional theory (DFT), the adsorption properties of BPL between silicon/aluminum doped fullerenes were examined. The results of the investigations showed that aluminum doped fullerenes more strongly interacts with BPL and the water media as solvent strongly effects the charge mobility of the examined system leading different level of sensitivity to the presence of BPL of the examined fullerene cages. © 2020 Elsevier B.V.en_US
dc.description.sponsorshipEge Üniversitesi: FGA-2019-20390en_US
dc.description.sponsorshipAuthors acknowledge Fencluster system of Ege University for the calculations. This work was supported by Ege University Scientific Research Projects Coordination Unit (Project Number: FGA-2019-20390).en_US
dc.description.sponsorshipAuthors acknowledge Fencluster system of Ege University for the calculations. This work was supported by Ege University Scientific Research Projects Coordination Unit (Project Number: FGA-2019-20390 ).en_US
dc.identifier.doi10.1016/j.molstruc.2020.128346
dc.identifier.issn0022-2860
dc.identifier.issn0022-2860en_US
dc.identifier.scopus2-s2.0-85084387716en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.128346
dc.identifier.urihttps://hdl.handle.net/11454/71067
dc.identifier.volume1217en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAdsorptionen_US
dc.subjectDFTen_US
dc.subjectSensitivityen_US
dc.subjectSurface interactionen_US
dc.titleInvestigation of detection and adsorption properties of ?-propiolactone with silicon and aluminum doped fullerene C60 using density functional theoryen_US
dc.typeArticleen_US

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