2012/06/25 by Xiaoli Wang, Wang, Xiaoli, Yanchao Wang +15
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Computational Physics (physics.comp-ph) #Diamond and Carbon-based Materials Research #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.1206.5668
16 pages, 4 figures
arxiv created 2012/06/25 · openalex publication_date 2012/06/25 · arxiv updated 2012/06/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a diamondoid (or N10-cage) structure of polymeric nitrogen at high pressures. The structure adopts a highly symmetric body-centered cubic form with lattice sites occupied by N10 tetracyclic cages, each of which consists of 10 atoms and is covalently bonded with its six next-nearest N10 cages. The prediction of this diamondoid structure rules out the earlier proposed helical tunnel phase and demonstrates the high-order nature of polymeric nitrogen at extreme high pressures. Diamondoid nitrogen is a wide-gap insulator and energetically more favorable than the experimental cubic gauche and previously predicted layered Pba2 phases above 263 GPa, a pressure which is accessible to high pressure experiment.