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N\(_{3}^{-}\) azide anion confined inside finite-size carbon nanotubes

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Abstract

In this work, the confinement of an N\(_{3}^{-}\) azide anion inside finite-size single-wall zigzag and armchair carbon nanotubes of different diameters has been studied by wave function and density functional theory. Unrelaxed and relaxed interaction energies have been computed, resulting in a favorable interaction between the guest and host system. In particular, the largest interaction has been observed for the confinement in an armchair (5,5) carbon nanotube, for which a natural population analysis as well as an investigation based on the molecular electrostatic potential has been carried out. The nature of the interaction between the two fragments appears to be mainly electrostatic, favored by the enhanced polarizability of the nanotube wall treated as a finite system and passivated by hydrogen atoms. The results obtained are promising for possible applications of this complex as a starting point for the stabilization of larger polynitrogen compounds, suitable as a high-energy density material.

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Acknowledgements

This work has been funded by the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement no642294. The calculations of this contribution have been performed under the grant 2016-p1048 at the HPC center CALMIP and the local computing cluster of the Laboratoire de Physique et Chimie Quantiques of Toulouse. N. F.-L. acknowledges financial support from Fondazione Cassa di Risparmio di Perugia (P 2014/1255, ACT 2014/6167). Finally, the authors wish to thank O. Brea for her contributions to the graphical material.

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Authors and Affiliations

  1. Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS, UMR5626, Université Paul Sabatier, 118 Route de Narbonne, 31062, Toulouse Cedex, France

    Stefano Battaglia, Stefano Evangelisti & Thierry Leininger

  2. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Vie Elce di Sotto 8, 06123, Perugia, Italy

    Stefano Battaglia & Noelia Faginas-Lago

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  1. Stefano Battaglia
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  2. Stefano Evangelisti
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  4. Thierry Leininger
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Correspondence to Thierry Leininger.

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This paper belongs to Topical Collection QUITEL 2016

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Battaglia, S., Evangelisti, S., Faginas-Lago, N. et al. N\(_{3}^{-}\) azide anion confined inside finite-size carbon nanotubes. J Mol Model 23, 294 (2017). https://doi.org/10.1007/s00894-017-3468-8

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