International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
5 years ago

Electronic structure of octagonal boron nitride nanotubes

Electronic structure of octagonal boron nitride nanotubes
Lauren Takahashi, Keisuke Takahashi, Tessui Nakagawa
The effect of an octagonal lattice configuration on a boron nitride nanotube is explored using first principle calculations. Calculations show that the formational energy of an octagonal boron nitride nanotube (o-BNNT) is an exothermic reaction. Boron and nitrogen atoms within an o-BNNT have an average of 2.88 electrons and 9.09 electrons, respectively, indicating ionic-like bonding. In addition, the electronic structure of the octagonal boron nitride nanotube shows semiconductive properties, while h-BNNT is reported to be an insulator. Additional o-BNNTs with varying diameters are calculated where the results suggest that the diameter has an effect on the binding energy and bandgap of the o-BNNT. The defect sites of the o-BNNT are reactive against hydrogen where a boron defect is particularly reactive. Thus, this work suggests that physical and chemical properties of a boron nitride nanotube can be tailored and tuned by controlling the lattice configuration of the nanotube. First-principles calculations provide insight into the effect of an octagonal lattice configuration on boron nitride nanotubes. The formational energy of the octagonal boron nitride nanotube (o-BNNT) is found to be exothermic. The diameter of the o-BNNN has an effect on its binding energy and bandgap, suggesting that the physical and chemical properties of these nanotubes can be tuned by controlling their lattice configuration.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25542

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