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<p>In spite of the large amounts of data available in the literature regarding different types of properties of carbon nanotubes, a generalized parameter to correlate with the properties of the nanotubes is still an open issue. We identified a simple concept of local curvature playing a discerning role in governing the electronic property as well as the reactivity of the nanotubes. The interesting differences in the electronic properties of graphene and various single-walled carbon nanotubes (SWCNTs) at their simplest structural basis are addressed by envisaging model systems that are representative of a single unit of these nanostructures. Accordingly, we demonstrate that several electronic properties like ionization potential, electron affinity, HOMO-LUMO gap, and polarizability correlate very well with the variation of curvature present inside a single unit of a six-membered carbon ring. More interestingly, our results show that the qualitative trend obtained for the calculated electronic properties of model systems as a function of the curvature is very much similar to that of the real nanotubes. In addition to the electronic properties of the nanotube, we have also made an attempt to correlate the curvature of the systems with the reactivity of the nanotubes, by investigating the interaction of simple atomic species with real nanotubes and model systems. Curvature is shown to induce or alter different types of interaction, ranging from weak to strong interaction, and the magnitude of curvature present in the carbon nanomaterials can give valuable information regarding the nature of reactivity of the nanosurface. Thus, the concept of local curvature, derived from the structural parameters of the individual carbon rings, can be mentioned as one of the foremost important parameters for tuning the electronic properties and reactivity of the carbon nanomaterials efficiently. While this concept seems to correlate, in general, with several properties of the nanotubes, it can be applicable for other types of carbon-based nanomaterials with structural deformation, including the nanohorns, fullerenes, etc.</p> Graphical abstract <p></p>

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Governing role of nanoscale curvature on the electronic properties and reactivity of carbon nanotubes

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Naresh K Jena,
  • K R S CHANDRAKUMAR,
  • Swapan K Ghosh

摘要

In spite of the large amounts of data available in the literature regarding different types of properties of carbon nanotubes, a generalized parameter to correlate with the properties of the nanotubes is still an open issue. We identified a simple concept of local curvature playing a discerning role in governing the electronic property as well as the reactivity of the nanotubes. The interesting differences in the electronic properties of graphene and various single-walled carbon nanotubes (SWCNTs) at their simplest structural basis are addressed by envisaging model systems that are representative of a single unit of these nanostructures. Accordingly, we demonstrate that several electronic properties like ionization potential, electron affinity, HOMO-LUMO gap, and polarizability correlate very well with the variation of curvature present inside a single unit of a six-membered carbon ring. More interestingly, our results show that the qualitative trend obtained for the calculated electronic properties of model systems as a function of the curvature is very much similar to that of the real nanotubes. In addition to the electronic properties of the nanotube, we have also made an attempt to correlate the curvature of the systems with the reactivity of the nanotubes, by investigating the interaction of simple atomic species with real nanotubes and model systems. Curvature is shown to induce or alter different types of interaction, ranging from weak to strong interaction, and the magnitude of curvature present in the carbon nanomaterials can give valuable information regarding the nature of reactivity of the nanosurface. Thus, the concept of local curvature, derived from the structural parameters of the individual carbon rings, can be mentioned as one of the foremost important parameters for tuning the electronic properties and reactivity of the carbon nanomaterials efficiently. While this concept seems to correlate, in general, with several properties of the nanotubes, it can be applicable for other types of carbon-based nanomaterials with structural deformation, including the nanohorns, fullerenes, etc.

Graphical abstract