Journal
APPLIED SURFACE SCIENCE
Volume 529, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2020.146552
Keywords
Single-bonded multilayer nitrogen allotrope; HEDM; Ab initio molecular dynamics; Thermal dissociation; Clean explosive; Electronic properties
Categories
Funding
- Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS)
- Swedish Research Council (VR)
- Olle Engkvists stiftelse, Sweden
- National Natural Science Foundation of China [11705152, 11625415, 41272050, U1530258]
- China Academy of Engineering Physics [U1530258]
- China Scholarship Council
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Mono and multilayered two dimensional (2D) nitrogene in which nitrogen atoms are single bonded are studied for energy applications. The structures are observed to be dynamically and thermally stable at room temperature but dissociate into triple bonded N-2 molecules at higher temperatures. From ab initio molecular dynamics simulations, the dissociation temperature is found to be decreasing with increasing number of layers (1500 K for single layer and 500 K for six layers). The energy released for the different layered cases is large due to the energy difference between single and triple-bonded nitrogen (similar to 0.88 - 1.8 eV/atom). Significantly high energy densities calculated for the multilayered structures (similar to 6 - 12.3 kJ/gm) can secure these materials an important position amongst non-nuclear and inorganic high energy density materials known today. We believe that this work will shed light on synthesizing next generation non-nuclear environmentally clean high energy density materials using multi-layer nitrogene that detonate at not very high temperatures.
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