Chemically uracil-functionalized carbon and silicon carbide nanotubes: computational studies

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buir.contributor.authorGülseren, Oğuz
dc.citation.epage170en_US
dc.citation.spage164en_US
dc.citation.volumeNumber205en_US
dc.contributor.authorHarismah, K.en_US
dc.contributor.authorMirzaei, M.en_US
dc.contributor.authorSahebi, H.en_US
dc.contributor.authorGülseren, Oğuzen_US
dc.contributor.authorRad, A. S.en_US
dc.date.accessioned2019-02-21T16:01:49Z
dc.date.available2019-02-21T16:01:49Z
dc.date.issued2018en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractChemical additions of uracil (U) nucleobase to sidewall of each of representative (4,4) armchair carbon and silicon carbide nanotubes (CNT and SiCNT) were investigated based on density functional theory (DFT) calculations. All singular and hybrid models were optimized to obtain the minimum-energy structures. The evaluated molecular properties indicated the effects of U-attachment on properties of both of U and NT counterparts, in which additional evaluated atomic-scale chemical shifts indicated the role of atomic sites in the U-attachment processes. Both of U-CNT and U-SiCNT hybrids could be considered as achievable compounds; however, the aim of application could organize the achievement of which hybrid. There was one possibility of U-attachment for the homo-atomic system of CNT whereas there were two possibilities of U-attachment for the hetero-atomic system of SiCNT. Interestingly, the evaluated atomic and molecular properties indicated differences between the characteristics of U-SiCNT-1 and U-SiCNT-2 as an advantage of computational chemistry methodologies, in which the results were very much interesting for the water-solvated systems.
dc.description.provenanceMade available in DSpace on 2019-02-21T16:01:49Z (GMT). No. of bitstreams: 1 Bilkent-research-paper.pdf: 222869 bytes, checksum: 842af2b9bd649e7f548593affdbafbb3 (MD5) Previous issue date: 2018en
dc.embargo.release2020-02-01en_US
dc.identifier.doi10.1016/j.matchemphys.2017.11.033
dc.identifier.issn0254-0584
dc.identifier.urihttp://hdl.handle.net/11693/49922
dc.language.isoEnglish
dc.publisherElsevier
dc.relation.isversionofhttps://doi.org/10.1016/j.matchemphys.2017.11.033
dc.source.titleMaterials Chemistry and Physicsen_US
dc.subjectCarbon nanotubeen_US
dc.subjectDensity functional theoryen_US
dc.subjectSilicon carbide nanotubeen_US
dc.subjectUracilen_US
dc.titleChemically uracil-functionalized carbon and silicon carbide nanotubes: computational studiesen_US
dc.typeArticleen_US

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