Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes

• Published in: Journal of chemical information and modeling Vol. 46; no. 5; pp. 1965 - 1971
• Main Authors: Wang, Jenna L, Lushington, Gerald H, Mezey, Paul G
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.09.2006
• Subjects: Chemistry; Electrons; Nanotubes; Nitrogen; Quantum theory
• ISSN: 1549-9596; 1549-960X
• DOI: 10.1021/ci0601113

The electronic structures and stability of nitrogen nanostructures, nanotubes, and fiberlike nanoneedles of various diameters, formed by units N2 m (m = 2−6), were studied by quantum chemistry computational modeling methods. The geometrical structures with various cross-sections and terminal units, their energetic stability, and their rather peculiar electron density distributions were investigated. The tightest nitrogen nanoneedle (NNN) studied theoretically in this work is the structure (N4) n with D 2 h symmetry, whereas the nitrogen nanotube (NNT) with the largest diameter discussed here is the structure (N12) n with D 2 symmetry. These families of NNNs and NNTs can be considered as nanostructures not only for potential applications as devices in nanotechnology or as possible scaffold structures but also as ligands in synthetic chemistry and high-energy density materials (HEDMs). As a consequence of the lone-pair electrons present around the walls of these NNNs and NNTs, these nitrogen nanostructures and the nitrogen nano-bundles (NNB) formed by aligning and combining them using intermediate carbon atoms, can have highly variable electronic properties controlled by the changing charge environment. In particular, for extended systems based on the units studied here, the band gaps of each of these systems can be affected greatly by the local charge of the environment.