Articles written in Journal of Chemical Sciences
Volume 112 Issue 3 June 2000 pp 432-432
Volume 124 Issue 6 November 2012 pp 1391-1398
Metal azides are well-known for their explosive properties such as detonation or deflagration. As chemically pure sources of nitrogen, alkali metal azides under high pressure have the ability to form polymeric nitrogen, an ultimate green high energy density material with energy density three times greater than that of known high energetic materials. With this motive, in this present work, we try to address the high-pressure behaviour of LiN3 and KN3 by means of density functional calculations. All the calculations are performed with the inclusion of van derWaals interactions at semi empirical level, as these materials are typical molecular solids. We found that both LiN3 and KN3 are structurally stable up to the studied pressure range of 60 GPa and 16 GPa, respectively. At ambient conditions both the materials are insulators with a gap of 3.48 eV (LiN3) and 4.08 eV (KN3) and as pressure increases the band gap decreases and show semiconducting nature at high pressures.We also found that the compressibility of both the crystals is anisotropic which is in good agreement with experiment. Our theoretical study proved that the materials under study may have the ability to form polymeric nitrogen because of the decrease in interazide ion distance and possible overlapping of N atomic orbitals.
Volume 132, 2020
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