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

Author

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  • Mahmoud Mirzaei

    (Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences)

  • Kun Harismah

    (Faculty of Engineering, Universitas Muhammadiyah Surakarta)

  • Elham Jafari

    (Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences)

  • Oğuz Gülseren

    (Faculty of Science, Bilkent University)

  • Ali Shokuhi Rad

    (Qaemshahr Branch, Islamic Azad University)

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.

Suggested Citation

  • Mahmoud Mirzaei & Kun Harismah & Elham Jafari & Oğuz Gülseren & Ali Shokuhi Rad, 2018. "Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(1), pages 1-7, January.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:1:d:10.1140_epjb_e2017-80404-1
    DOI: 10.1140/epjb/e2017-80404-1
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    Computational Methods;

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