Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes

The way the bonding and reactivity of armchair carbon nanotubes depends on the curvature of the nanotube has been investigated using density functional theory. To understand the nature of the interaction between atoms in the nanotube, the Wiberg bond index, natural bond order analysis, and topological electron density analysis have been performed. All these tools confirm that the bonds in the hydrogen-capped carbon nanotubes considered here are primarily covalent. As the diameter of the nanotube decreases and its curvature increases, the covalency (bond order) decreases, a conclusion that is supported by the increase of the bond lengths and also the decrease of the electron density and the energy density along the bond paths as the curvature increases. To shed light on the orbital contribution in bond formation and the most effective interaction between donor bonding orbital and acceptor antibonding orbital, analysis of natural bond orbitals is carried out. We have observed that the higher the nanotube diameter is, the higher the energy gap.

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Mechanism of microwave dielectric response in carbon nanofibers enabled BCN composites

Luo

Zeng

Tan

et al. 2016

J Mater Sci: Mater Electron

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Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes

Cited by 7 publications

References 28 publications

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Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study

Characterizing the sensitivity of bonds to the curvature of carbon nanotubes

Mechanism of microwave dielectric response in carbon nanofibers enabled BCN composites

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