Theoretical studies of nanostructures modeled by the binding of uracil derivatives to functionalized (5,5) carbon nanotubes

• Published in: Chemical physics letters Vol. 731; p. 136602
• Main Authors: Tadjouteu Assatse, Y., Ejuh, G.W., Yossa Kamsi, R.A., Tchoffo, F., Ndjaka, J.M.B.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16-09-2019
• Subjects: Functionalization; Nanostructures; Nanotube; Uracil derivatives; Uracil derivatives; Nanostructures; Functionalization; Nanotube
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.136602

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•The binding energies and vibrational analyses show that the modeled nanostructures are stable.•The thermodynamic analyses suggest that the syntheses of these nanostructures are possible.•The Gibbs free energies of solvation of these nanostructures reveal good sovation in water.•The modeled nanostructures exhibit good electronic and nonlinear properties.•Quantum molecular descriptors show strongly electrophile and reactive characters.
Novel nanostructures were modeled by the binding of uracil derivatives to functionalized carbon nanotubes. The physico-chemical, electronic and nonlinear properties were calculated by density functional theory. The results show that the modeled nanostructures are stable, soluble in water and very reactive. The thermodynamic analyses suggest that their syntheses are possible. The improvement of the electrical conductivity and nonlinear properties in comparison to those of the pristine nanotube reveals that these nanostructures are promising materials for nanotechnology applications.