Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies

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dc.citation.epage2166en_US
dc.citation.issueNumber25-26en_US
dc.citation.spage2160en_US
dc.citation.volumeNumber380en_US
dc.contributor.authorKouchaki, A.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorHadipour, N.en_US
dc.contributor.authorMirzaei, M.en_US
dc.date.accessioned2018-04-12T10:53:12Z
dc.date.available2018-04-12T10:53:12Z
dc.date.issued2016-06en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractDecorations of silicon carbide (SiC) fullerene-like nanoparticles by fluorouracil (FU) and its tautomers are investigated through density functional theory (DFT) calculations. Two models of fullerene-like particles including Si12C8 and Si8C12 are constructed to be counterparts of decorated hybrid structures, FU@Si12C8 and FU@Si8C12, respectively. The initial models including original FU and tautomeric structures and SiC nanoparticles are individually optimized and then combined for further optimizations in the hybrid forms. Covalent bonds are observed for FU@Si12C8 hybrids, whereas non-covalent interactions are seen for FU@Si8C12 ones. The obtained properties indicated that Si12C8 model could be considered as a better counterpart for interactions with FU structures than Si8C12 model. The results also showed significant effects of interactions on the properties of atoms close to the interacting regions in nanoparticles. Finally, the tautomeric structures show different behaviors in interactions with SiC nanoparticles, in which the SiC nanoparticles could be employed to detect the situations of tautomeric processes for FU structures.en_US
dc.identifier.doi10.1016/j.physleta.2016.04.037en_US
dc.identifier.issn0375-9601
dc.identifier.urihttp://hdl.handle.net/11693/36784
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttps://doi.org/10.1016/j.physleta.2016.04.037en_US
dc.source.titlePhysics Letters, Section A: General, Atomic and Solid State Physicsen_US
dc.subjectDensity functional theoryen_US
dc.subjectFluorouracilen_US
dc.subjectFullereneen_US
dc.subjectSilicon carbideen_US
dc.titleRelaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studiesen_US
dc.typeArticleen_US
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