Journal of Physical Chemistry C, volume 121, issue 18, pages 9766-9772
A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure
Shuli Wei
1
,
Da Li
1
,
Zhao Liu
1
,
Wenjie Wang
1
,
Fubo Tian
1
,
Kuo Bao
1
,
Defang Duan
1
,
Bingbing Liu
1
,
Tian Cui
1
Publication type: Journal Article
Publication date: 2017-05-02
Journal:
Journal of Physical Chemistry C
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.7
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
The stable polymeric nitrogen and polynitrogen compounds have potential applications in high-energy-density materials. For beryllium nitrides, there is one known crystalline form, Be3N2, at ambient conditions. In the present study, the structural evolutionary behaviors of beryllium polynitrdes have been studied up to 100 GPa using first-principles calculations and unbiased structure searching method combined with density functional calculations. One stable structural stoichiometry of beyrllium polynitride has been theoretically predicted at high pressures. It may be experimentally synthesizable at high pressures less than 40 GPa. It is therefore possible to synthesize BeN4 by compressing solid Be3N2 and N2 gas under high pressure and BeN4 may be quenching recoverable to ambient conditions. The predicted high-pressure P21/c-BeN4 compound contains a novel variety of polynitrogen, extended polymeric 3D puckered N10 rings network. To the best of our knowledge, this is the first time that stable N10 rings netw...
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Wei S. et al. A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure // Journal of Physical Chemistry C. 2017. Vol. 121. No. 18. pp. 9766-9772.
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Wei S., Li D., Liu Z., Wang W., Tian F., Bao K., Duan D., Liu B., Cui T. A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure // Journal of Physical Chemistry C. 2017. Vol. 121. No. 18. pp. 9766-9772.
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TY - JOUR
DO - 10.1021/acs.jpcc.7b02592
UR - https://doi.org/10.1021/acs.jpcc.7b02592
TI - A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure
T2 - Journal of Physical Chemistry C
AU - Wei, Shuli
AU - Wang, Wenjie
AU - Bao, Kuo
AU - Cui, Tian
AU - Li, Da
AU - Liu, Zhao
AU - Tian, Fubo
AU - Duan, Defang
AU - Liu, Bingbing
PY - 2017
DA - 2017/05/02 00:00:00
PB - American Chemical Society (ACS)
SP - 9766-9772
IS - 18
VL - 121
SN - 1932-7447
SN - 1932-7455
ER -
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@article{2017_Wei,
author = {Shuli Wei and Wenjie Wang and Kuo Bao and Tian Cui and Da Li and Zhao Liu and Fubo Tian and Defang Duan and Bingbing Liu},
title = {A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure},
journal = {Journal of Physical Chemistry C},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/acs.jpcc.7b02592},
number = {18},
pages = {9766--9772},
doi = {10.1021/acs.jpcc.7b02592}
}
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MLA
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Wei, Shuli, et al. “A Novel Polymerization of Nitrogen in Beryllium Tetranitride at High Pressure.” Journal of Physical Chemistry C, vol. 121, no. 18, May. 2017, pp. 9766-9772. https://doi.org/10.1021/acs.jpcc.7b02592.
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