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

Date
2018
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Source Title
European Physical Journal B
Print ISSN
1434-6028
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Publisher
Springer Heidelberg
Volume
91
Issue
1
Pages
14-1 - 14-7
Language
English
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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 (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.

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