Adsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine, Si- and Al-Doped C-60 Fullerenes: A DFT Study

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dc.contributor.authorParlak, Cemal
dc.contributor.authorAlver, Ozgur
dc.contributor.authorRamasami, Ponnadurai
dc.date.accessioned2019-10-27T11:05:53Z
dc.date.available2019-10-27T11:05:53Z
dc.date.issued2017
dc.departmentEge Üniversitesien_US
dc.description.abstractFullerenes have been of research interest and they have been particularly studied for their possible applications as drug delivery vehicles. In the present research, the optimized molecular geometries, electronic properties and the possible interaction mechanisms between C-60, Si- or Al-doped C-60 and 6-chloro-3-hydroxy-2-pyrazinecarboxamide were investigated using quantum mechanical calculations. The calculated binding energies to the Si- and Al-doped fullerenes suggest that doping of fullerene nanocage enhances the interaction mechanism and alters the chemical and electronic properties. The results and parameters found in this research reveal further insight into drug delivery systems.en_US
dc.description.sponsorshipFencluster system and Research Fund of Ege University [2016FEN029]en_US
dc.description.sponsorshipWe acknowledge Fencluster system and Research Fund of Ege University (Project No: 2016FEN029).en_US
dc.identifier.doi10.1007/s10876-017-1246-5
dc.identifier.endpage2652en_US
dc.identifier.issn1040-7278
dc.identifier.issn1572-8862
dc.identifier.issn1040-7278en_US
dc.identifier.issn1572-8862en_US
dc.identifier.issue5en_US
dc.identifier.startpage2645en_US
dc.identifier.urihttps://doi.org/10.1007/s10876-017-1246-5
dc.identifier.urihttps://hdl.handle.net/11454/31754
dc.identifier.volume28en_US
dc.identifier.wosWOS:000410837600020en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherSpringer/Plenum Publishersen_US
dc.relation.ispartofJournal of Cluster Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectFullerenesen_US
dc.subjectBinding energyen_US
dc.subjectAdsorption mechanismen_US
dc.subjectDFTen_US
dc.titleAdsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine, Si- and Al-Doped C-60 Fullerenes: A DFT Studyen_US
dc.typeArticleen_US

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