Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies★
Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences,
2 Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia
3 Department of Physics, Faculty of Science, Bilkent University, Ankara, Turkey
4 Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
a e-mail: email@example.com
Received in final form: 11 November 2017
Published online: 17 January 2018
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 (CQ), 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.
Key words: Computational Methods
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2018