N3− azide anion confined inside finite-size carbon nanotubes

• Published in: Journal of molecular modeling Vol. 23; no. 10
• Main Authors: Battaglia, Stefano, Evangelisti, Stefano, Faginas-Lago, Noelia, Leininger, Thierry
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.10.2017
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Molecular Medicine; Original Paper; QUITEL 2016; Theoretical and Computational Chemistry; Carbon nanotubes; Polynitrogen compound; Molecular confinement; HEDM; Azide anion
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-017-3468-8

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.