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

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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.

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Authors and Affiliations

  1. Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

    Mahmoud Mirzaei & Elham Jafari

  2. Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia

    Kun Harismah

  3. Department of Physics, Faculty of Science, Bilkent University, Ankara, Turkey

    Oğuz Gülseren

  4. Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Ali Shokuhi Rad

Authors
  1. Mahmoud Mirzaei
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  2. Kun Harismah
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  3. Elham Jafari
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  4. Oğuz Gülseren
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  5. Ali Shokuhi Rad
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Correspondence to Mahmoud Mirzaei.

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Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2017-80404-1 .

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Mirzaei, M., Harismah, K., Jafari, E. et al. Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies. Eur. Phys. J. B 91, 14 (2018). https://doi.org/10.1140/epjb/e2017-80404-1

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  • DOI: https://doi.org/10.1140/epjb/e2017-80404-1

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