Open AccessCagelike Diamondoid Nitrogen at High Pressures
Author(s) -
Xiaoli Wang,
Yanchao Wang,
Maosheng Miao,
Xin Zhong,
Jian Lv,
Tian Cui,
Jianfu Li,
Li Chen,
Chris J. Pickard,
Yanming Ma
Publication year - 2012
Publication title -
physical review letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.688
H-Index - 673
eISSN - 1079-7114
pISSN - 0031-9007
DOI - 10.1103/physrevlett.109.175502
Subject(s) - diamondoid , nitrogen , materials science , nanotechnology , chemical physics , chemistry , molecule , organic chemistry
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.