Uracil-functionalized ultra-small (n, 0) boron nitride nanotubes (n = 3–6): Computational studies

Density functional theory (DFT) calculations were performed to investigate properties of uracil-functionalized ultra-small (n, 0; n = 3–6) boron nitride nanotubes (BNNTs). The constructed structures through B–C (BC model) or N–C (NC model) bonds to the sidewall of BNNTs were optimized and their molecular and atomic scale properties were then evaluated. The mentioned properties are linking bond lengths, dipole moments, energy gaps, binding energies, and quadrupole coupling constants. The results indicated that the properties are different for the n = 3–6 nanotubes in both BC and NC models. The effects of functionalization on the original properties of BNNTs were many more significant in the NC model than the BC model. For each model, the effects of atomic scale properties of the counterparts were significant for those atoms close to the functionalization regions.

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► The stabilities of uracil-functionalized BNNTs are investigated.
► The molecular and atomic properties detect effects of functionalization.
► The properties for B–C and N–C types of functionalization are different.