Cubane cluster surface for pyrimidine nucleobases relaxation: DFT approach

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buir.contributor.orcidGülseren, Oğuz|0000-0002-7632-0954en_US
dc.citation.epage144en_US
dc.citation.issueNumber2en_US
dc.citation.spage135en_US
dc.citation.volumeNumber12en_US
dc.contributor.authorMirzaei, M.
dc.contributor.authorHadipour, N.
dc.contributor.authorGülseren, Oğuz
dc.contributor.bilkentauthorGülseren, Oğuz
dc.date.accessioned2022-02-11T06:29:56Z
dc.date.available2022-02-11T06:29:56Z
dc.date.issued2020-12-27
dc.departmentDepartment of Physicsen_US
dc.description.abstractDensity functional theory (DFT) approach was employed to investigate relaxation processes of each of pyrimidine nucleobases (NBs); cytosine (C), thymine (T) and uracil (U), at the Cubane Cluster Surface (CCS). The main idea was about providing a material for recognition of NBs, in which a nanostructure form of cubane (CCS) was first generated by optimization process. In the next step, relaxation processes of each of NBs at the surface were investigated to examine the function of such system for NBs recognition. The results indicated that the electronic based molecular properties could work as proper parameters for recognizing such molecular system, in which energy gap (EG) could be referred for the purpose. Measuring EG could help to recognize the complexes of CCS-C, CCS-T and CCS-U from each other. Strength of such complex formations was investigated using values of binding energy (BE); CCS-U > CCS-C > CCS-T. Total results of EG, BE and additional atomic scale properties indicated that the investigated CCS could work very well to recognize U as the characteristic NB of RNA.en_US
dc.identifier.eissn2228-5059
dc.identifier.issn2008-8868
dc.identifier.urihttp://hdl.handle.net/11693/77257
dc.language.isoEnglishen_US
dc.publisherDanishgah-i Azad-i Islamien_US
dc.publisherIslamic Azad Universityen_US
dc.source.titleInternational Journal of Nano Dimensionen_US
dc.subjectClusteren_US
dc.subjectCubaneen_US
dc.subjectDFTen_US
dc.subjectNucleobaseen_US
dc.subjectRecognitionen_US
dc.titleCubane cluster surface for pyrimidine nucleobases relaxation: DFT approachen_US
dc.typeArticleen_US
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