DFT studies of CNT-functionalized uracil-acetate hybrids

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dc.citation.epage109en_US
dc.citation.spage105en_US
dc.citation.volumeNumber73en_US
dc.contributor.authorMirzaei, M.en_US
dc.contributor.authorGulseren, O.en_US
dc.date.accessioned2016-02-08T09:50:08Z
dc.date.available2016-02-08T09:50:08Z
dc.date.issued2015en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractCalculations based on density functional theory (DFT) have been performed to investigate the stabilities and properties of hybrid structures consisting of a molecular carbon nanotube (CNT) and uracil acetate (UA) counterparts. The investigated models have been relaxed to minimum energy structures and then various physical properties and nuclear magnetic resonance (NMR) properties have been evaluated. The results indicated the effects of functionalized CNT on the properties of hybrids through comparing the results of hybrids and individual structures. The oxygen atoms of uracil counterparts have been seen as the detection points of properties for the CNT-UA hybrids.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T09:50:08Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2015en
dc.identifier.doi10.1016/j.physe.2015.05.018en_US
dc.identifier.issn1386-9477
dc.identifier.urihttp://hdl.handle.net/11693/21714
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.physe.2015.05.018en_US
dc.source.titlePhysica E: Low-Dimensional Systems and Nanostructuresen_US
dc.subjectCarbon nanotubeen_US
dc.subjectDensity functional theoryen_US
dc.subjectNuclear magnetic resonanceen_US
dc.subjectUracilen_US
dc.subjectAromatic compoundsen_US
dc.subjectCarbonen_US
dc.subjectCarbon nanotubesen_US
dc.subjectNuclear magnetic resonanceen_US
dc.subjectVolatile fatty acidsen_US
dc.subjectYarnen_US
dc.subjectDetection pointen_US
dc.subjectFunctionalizeden_US
dc.subjectHybrid structureen_US
dc.subjectIndividual structuresen_US
dc.subjectMinimum-energy structuresen_US
dc.subjectMolecular carbonsen_US
dc.subjectNuclear magnetic resonance(NMR)en_US
dc.subjectUracilen_US
dc.subjectDensity functional theoryen_US
dc.titleDFT studies of CNT-functionalized uracil-acetate hybridsen_US
dc.typeArticleen_US

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