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Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies

  • Mahmoud MirzaeiEmail author
  • Kun Harismah
  • Elham Jafari
  • Oğuz Gülseren
  • Ali Shokuhi Rad
Regular Article
  • 59 Downloads

Abstract

Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To this aim, the optimized molecular properties were evaluated for (n, 0) models of CNTs (n = 3–16) in the original and U-functionalized forms. The results indicated that the dipole moments and energy gaps were independent of tubular diameters whereas the binding energies showed that the U-functionalization could be better achieved for n = 8–11 curvatures of (n, 0) CNTs. Further studies based on the evaluated atomic-scale properties, including quadrupole coupling constants (C Q ), indicated that the electronic properties of atoms could detect the effects of diameters variations of (n, 0) CNTs, in which the effects were very much significant for the atoms around the U-functionalization regions. Finally, the achieved results of singular U, original CNTs, and CNT-U hybrids were compared to each other to demonstrate the stabilities and properties for the U-functionalized (n, 0) CNTs.

Keywords

Computational Methods 

Supplementary material

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Mahmoud Mirzaei
    • 1
    Email author
  • Kun Harismah
    • 2
  • Elham Jafari
    • 1
  • Oğuz Gülseren
    • 3
  • Ali Shokuhi Rad
    • 4
  1. 1.Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical SciencesIsfahanIran
  2. 2.Department of Chemical EngineeringFaculty of Engineering, Universitas Muhammadiyah SurakartaSurakartaIndonesia
  3. 3.Department of PhysicsFaculty of Science, Bilkent UniversityAnkaraTurkey
  4. 4.Department of Chemical EngineeringQaemshahr Branch, Islamic Azad UniversityQaemshahrIran

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