Functionalization of (N, 0) Cnts (N = 3–16) by Uracil: Dft Studies Publisher



Mirzaei M¹ ; Harismah K² ; Jafari E¹ ; Gulseren O³ ; Rad AS⁴ Show Affiliations
Source: European Physical Journal B Published:2018

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