Journal
PHYSICAL REVIEW LETTERS
Volume 109, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.175502
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Funding
- National Natural Science Foundation of China [11147007, 11025418, 11274136, 91022029, 10974076, 11074090]
- National Basic Research Program of China [2011CB808200]
- Open Project of the State Key Laboratory of Superhard Materials (Jilin University) [201204]
- ConvEne-IGERT Program [NSF-DGE0801627]
- MRL [DMR-1121053]
- EPSRC
- EPSRC [EP/G007489/2] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G007489/2] Funding Source: researchfish
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Under high pressure, triply bonded molecular nitrogen dissociates into singly bonded polymeric nitrogen, a potential high-energy-density material. The discovery of stable high-pressure forms of polymeric nitrogen is of great interest. We report the striking stabilization of cagelike diamondoid nitrogen at high pressures predicted by first-principles structural searches. The diamondoid structure of polymeric nitrogen has not been seen in any other elements, and it adopts a highly symmetric body-centered cubic structure with lattice sites occupied by diamondoids, each of which consists of ten nitrogen atoms, forming a N-10 tetracyclic cage. Diamondoid nitrogen possesses a wide energy gap and is energetically most stable among all known polymeric structures above 263 GPa, a pressure that is accessible to a high-pressure experiment. Our findings represent a significant step toward the understanding of the behavior of solid nitrogen at extreme conditions.
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