Journal of Physical Chemistry A, volume 121, issue 46, pages 8955-8961
Novel Potassium Polynitrides at High Pressures
Publication type: Journal Article
Publication date: 2017-11-10
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable at high pressures and one of them, CsN_{5} has been recently synthesized. In this work, various potassium polynitrides are investigated using first-principles crystal structure search methods. Several novel molecular crystals consisting of N_{4} chains, N_{5} rings, and N_{6} rings stable at high pressures are discovered. In addition, an unusual nitrogen-rich metallic crystal with stoichiometry K_{2}N_{16} consisting of a planar two-dimensional extended network of nitrogen atoms arranged in fused eighteen atom rings is found to be stable above 70 GPa. An appreciable electron transfer from K to N atoms is responsible for the appearance of unexpected chemical bonding in these crystals. The thermodynamic stability and high pressure phase diagram is constructed. The electronic and vibrational properties of the layered polynitrogen K_{2}N_{16} compound are investigated, and the pressure-dependent IR-spectrum is obtained to assist in experimental discovery of this new high-nitrogen content material.
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- We do not take into account publications without a DOI.
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Steele B. A., Oleynik I. Novel Potassium Polynitrides at High Pressures // Journal of Physical Chemistry A. 2017. Vol. 121. No. 46. pp. 8955-8961.
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Steele B. A., Oleynik I. Novel Potassium Polynitrides at High Pressures // Journal of Physical Chemistry A. 2017. Vol. 121. No. 46. pp. 8955-8961.
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TY - JOUR
DO - 10.1021/acs.jpca.7b08974
UR - https://doi.org/10.1021/acs.jpca.7b08974
TI - Novel Potassium Polynitrides at High Pressures
T2 - Journal of Physical Chemistry A
AU - Oleynik, I.I.
AU - Steele, Brad A.
PY - 2017
DA - 2017/11/10 00:00:00
PB - American Chemical Society (ACS)
SP - 8955-8961
IS - 46
VL - 121
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2017_Steele,
author = {I.I. Oleynik and Brad A. Steele},
title = {Novel Potassium Polynitrides at High Pressures},
journal = {Journal of Physical Chemistry A},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/acs.jpca.7b08974},
number = {46},
pages = {8955--8961},
doi = {10.1021/acs.jpca.7b08974}
}
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Steele, Brad A., and I.I. Oleynik. “Novel Potassium Polynitrides at High Pressures.” Journal of Physical Chemistry A, vol. 121, no. 46, Nov. 2017, pp. 8955-8961. https://doi.org/10.1021/acs.jpca.7b08974.