Journal
NATURE COMMUNICATIONS
Volume 9, Issue -, Pages -Publisher
NATURE RESEARCH
DOI: 10.1038/s41467-018-03200-4
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Funding
- National Natural Science Foundation of China [11722433, 11404148, 11534003]
- Science Challenge Project [TZ2016001]
- National Key Research and Development Program of China [2016YFB0201200]
- EFree, an Energy Frontier Research Center - DOE, Office of Science, Basic Energy Sciences [DE-SC-0001057]
- UK Natural Environment Research Council [NE/P012167/1]
- NNSA, CDAC [DE-NA-0002006]
- Australian Research Council Discovery Early Career Researcher Award scheme [DE150101617, DE140100716]
- NERC [NE/P012167/1] Funding Source: UKRI
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Polymeric nitrogen, stabilized by compressing pure molecular nitrogen, has yet to be recovered to ambient conditions, precluding its application as a high-energy density material. Here we suggest a route for synthesis of a tetragonal polymeric nitrogen, denoted t-N, via He-N compounds at high pressures. Using first-principles calculations with structure searching, we predict a class of nitrides with stoichiometry HeN4 that are energetically stable (relative to a mixture of solid He and N-2) above 8.5 GPa. At high pressure, HeN4 comprises a polymeric channel-like nitrogen framework filled with linearly arranged helium atoms. The nitrogen framework persists to ambient pressure on decompression after removal of helium, forming pure polymeric nitrogen, t-N. t-N is dynamically and mechanically stable at ambient pressure with an estimated energy density of similar to 11.31 kJ/g, marking it out as a remarkable high-energy density material. This expands the known polymeric forms of nitrogen and indicates a route to its synthesis.
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