Open Access
RSC Advances, volume 8, issue 8, pages 4314-4320
Structural phase transition and bonding properties of high-pressure polymeric CaN3
1
College of Science, Northeast Electric Power University, No. 169 Changchun Road, Jilin City, P. R. China
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Publication type: Journal Article
Publication date: 2018-01-23
Journal:
RSC Advances
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.9
ISSN: 20462069, 20462069
General Chemistry
General Chemical Engineering
Abstract
Alkaline-earth metal polynitrides can be used as a type of starting materials in the synthesis of polymeric nitrogen, which is used as a potential high-energy-density material. The structural evolutionary behaviors of nitrogen in CaN3 were studied at the pressure up to 100 GPa using a particle-swarm optimization structure search combining with density functional theory. Two new stable phases with P and C2/m space groups at the pressures of 26 and 60 GPa were identified for the first time. Throughout the stable pressure range, these two structures are semiconductors and consist of the N atoms in sp2-hybrid states. To the best of our knowledge, this is the first time an N6 chain is reported in case of alkaline-earth metal polynitrides. The stable polynitrogen compounds and polymeric nitrogen as high-energy-density materials have potential applications. The present results open a new possible avenue to synthesize high-energy-density polynitrogen.
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- We do not take into account publications without a DOI.
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Hou P. et al. Structural phase transition and bonding properties of high-pressure polymeric CaN3 // RSC Advances. 2018. Vol. 8. No. 8. pp. 4314-4320.
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Hou P., Lili L., Cai Y., Liu B., Wang B., Wei S., Li D. Structural phase transition and bonding properties of high-pressure polymeric CaN3 // RSC Advances. 2018. Vol. 8. No. 8. pp. 4314-4320.
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TY - JOUR
DO - 10.1039/C7RA11260B
UR - https://doi.org/10.1039/C7RA11260B
TI - Structural phase transition and bonding properties of high-pressure polymeric CaN3
T2 - RSC Advances
AU - Hou, Pugeng
AU - Lili, Lian
AU - Cai, Yongmao
AU - Liu, Bao
AU - Wei, Shuli
AU - Li, Da
AU - Wang, Bo
PY - 2018
DA - 2018/01/23 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 4314-4320
IS - 8
VL - 8
SN - 2046-2069
SN - 2046-2069
ER -
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@article{2018_Hou,
author = {Pugeng Hou and Lian Lili and Yongmao Cai and Bao Liu and Shuli Wei and Da Li and Bo Wang},
title = {Structural phase transition and bonding properties of high-pressure polymeric CaN3},
journal = {RSC Advances},
year = {2018},
volume = {8},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://doi.org/10.1039/C7RA11260B},
number = {8},
pages = {4314--4320},
doi = {10.1039/C7RA11260B}
}
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MLA
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Hou, Pugeng, et al. “Structural phase transition and bonding properties of high-pressure polymeric CaN3.” RSC Advances, vol. 8, no. 8, Jan. 2018, pp. 4314-4320. https://doi.org/10.1039/C7RA11260B.
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