Journal of Physical Chemistry A, volume 120, issue 18, pages 2920-2925
A New Allotrope of Nitrogen as High-Energy Density Material
Michael J. Greschner
1, 2
,
Meng Zhang
3
,
Arnab Majumdar
1
,
Hanyu Liu
4
,
Feng Peng
5, 6
,
John S. Tse
1
,
Yansun Yao
1, 2
1
Department
of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada
|
2
Canadian Light Source, Saskatoon, Saskatchewan S7N 2V3, Canada
|
4
Geophysical
Laboratory, Carnegie Institution of Washington, NW, Washington, D.C. 20015, United States
|
Publication type: Journal Article
Publication date: 2016-04-27
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
A new allotrope of nitrogen in which the atoms are connected to form a novel N6 molecule is predicted to exist at ambient conditions. The N6 molecule is a charge-transfer complex with an open-chain structure containing both single and triple bonds. The charge transfer induces ionic characteristics in the intermolecular interactions and leads to a much higher cohesive energy for the predicted crystal compared to solid N2. The N6 solid is also more stable than a previously reported polymeric solid of nitrogen. Because of the kinetic stability of the molecules and strong intermolecular interactions, the N6 crystal is shown by metadynamics simulations to be dynamically stable around room temperature and to only dissociate to N2 molecules above 700 K. The N6 crystal can likely be synthesized under high-pressure high-temperature conditions, and the considerable metastability may allow for an ambient-pressure recovery of the crystal. Because of the large energy difference between the single and triple bonds, the dissociation of the N6 crystal is expected to release a large amount of energy, placing it among the most efficient energy materials known today.
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Citations by publishers
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1 publication, 1.25%
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1 publication, 1.25%
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1 publication, 1.25%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Greschner M. J. et al. A New Allotrope of Nitrogen as High-Energy Density Material // Journal of Physical Chemistry A. 2016. Vol. 120. No. 18. pp. 2920-2925.
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Greschner M. J., Zhang M., Majumdar A., Liu H., Peng F., Tse J. S., Yao Y. A New Allotrope of Nitrogen as High-Energy Density Material // Journal of Physical Chemistry A. 2016. Vol. 120. No. 18. pp. 2920-2925.
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TY - JOUR
DO - 10.1021/acs.jpca.6b01655
UR - https://doi.org/10.1021/acs.jpca.6b01655
TI - A New Allotrope of Nitrogen as High-Energy Density Material
T2 - Journal of Physical Chemistry A
AU - Greschner, Michael J.
AU - Zhang, Meng
AU - Majumdar, Arnab
AU - Liu, Hanyu
AU - Peng, Feng
AU - Tse, John S.
AU - Yao, Yansun
PY - 2016
DA - 2016/04/27 00:00:00
PB - American Chemical Society (ACS)
SP - 2920-2925
IS - 18
VL - 120
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2016_Greschner,
author = {Michael J. Greschner and Meng Zhang and Arnab Majumdar and Hanyu Liu and Feng Peng and John S. Tse and Yansun Yao},
title = {A New Allotrope of Nitrogen as High-Energy Density Material},
journal = {Journal of Physical Chemistry A},
year = {2016},
volume = {120},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/acs.jpca.6b01655},
number = {18},
pages = {2920--2925},
doi = {10.1021/acs.jpca.6b01655}
}
Cite this
MLA
Copy
Greschner, Michael J., et al. “A New Allotrope of Nitrogen as High-Energy Density Material.” Journal of Physical Chemistry A, vol. 120, no. 18, Apr. 2016, pp. 2920-2925. https://doi.org/10.1021/acs.jpca.6b01655.