Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material
Publication type: Journal Article
Publication date: 2016-06-14
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
27266258
Physical and Theoretical Chemistry
Abstract
We have studied molecular structures and kinetic stabilities of M(N5)3 (M = Sc, Y) and M(N5)4 (M = Ti, Zr, Hf) complexes theoretically. All of these compounds are found to be stable with more than a 13 kcal/mol of kinetic barrier. In particular, Ti(N5)4 showed the largest dissociation energy of 173.0 kcal/mol and thermodynamic stability. This complex had a high nitrogen content (85% by weight), and a significantly high nitrogen to metal ratio (20:1) among the neutral M(N5)n species studied here and in the literature. Ti(N5)4 is thus forecasted to be a good candidate for a nitrogen-rich high-energy density material (HEDM). We reveal in further detail using ab initio molecular dynamics simulations that the dissociation pathways of M(N5)n involve the rearrangements of the bonding configurations before dissociation.
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GOST
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Choi C. et al. Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material // Journal of Physical Chemistry A. 2016. Vol. 120. No. 24. pp. 4249-4255.
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Choi C., Yoo H. W., Goh E. M., Cho S. G., Jung Y. Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material // Journal of Physical Chemistry A. 2016. Vol. 120. No. 24. pp. 4249-4255.
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RIS
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TY - JOUR
DO - 10.1021/acs.jpca.6b04226
UR - https://doi.org/10.1021/acs.jpca.6b04226
TI - Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material
T2 - Journal of Physical Chemistry A
AU - Choi, Changhyeok
AU - Yoo, Hae Wook
AU - Goh, Eun Mee
AU - Cho, Soo Gyeong
AU - Jung, Yousung
PY - 2016
DA - 2016/06/14
PB - American Chemical Society (ACS)
SP - 4249-4255
IS - 24
VL - 120
PMID - 27266258
SN - 1089-5639
SN - 1520-5215
ER -
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BibTex (up to 50 authors)
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@article{2016_Choi,
author = {Changhyeok Choi and Hae Wook Yoo and Eun Mee Goh and Soo Gyeong Cho and Yousung Jung},
title = {Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material},
journal = {Journal of Physical Chemistry A},
year = {2016},
volume = {120},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/acs.jpca.6b04226},
number = {24},
pages = {4249--4255},
doi = {10.1021/acs.jpca.6b04226}
}
Cite this
MLA
Copy
Choi, Changhyeok, et al. “Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material.” Journal of Physical Chemistry A, vol. 120, no. 24, Jun. 2016, pp. 4249-4255. https://doi.org/10.1021/acs.jpca.6b04226.