Journal of Physical Chemistry A, volume 120, issue 24, pages 4249-4255
Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material
Publication type: Journal Article
Publication date: 2016-06-14
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
SJR: 0.604
CiteScore: 5.2
Impact factor: 2.7
ISSN: 10895639, 15205215
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.
Top-30
Journals
|
1
2
3
|
|
|
Journal of Molecular Modeling
3 publications, 10%
|
|
|
Chemical Physics Letters
3 publications, 10%
|
|
|
International Journal of Molecular Sciences
2 publications, 6.67%
|
|
|
Journal of Physical Chemistry C
2 publications, 6.67%
|
|
|
Quantum Reports
1 publication, 3.33%
|
|
|
Nature
1 publication, 3.33%
|
|
|
Science China: Physics, Mechanics and Astronomy
1 publication, 3.33%
|
|
|
Fundamental Research
1 publication, 3.33%
|
|
|
Engineering
1 publication, 3.33%
|
|
|
Materials and Design
1 publication, 3.33%
|
|
|
Angewandte Chemie
1 publication, 3.33%
|
|
|
Angewandte Chemie - International Edition
1 publication, 3.33%
|
|
|
Advanced Theory and Simulations
1 publication, 3.33%
|
|
|
Journal of Physical Chemistry A
1 publication, 3.33%
|
|
|
Journal of Physical Chemistry Letters
1 publication, 3.33%
|
|
|
ACS Omega
1 publication, 3.33%
|
|
|
Chemical Science
1 publication, 3.33%
|
|
|
Chemical Society Reviews
1 publication, 3.33%
|
|
|
Dalton Transactions
1 publication, 3.33%
|
|
|
Physical Review Research
1 publication, 3.33%
|
|
|
Chemistry - An Asian Journal
1 publication, 3.33%
|
|
|
Russian Chemical Reviews
1 publication, 3.33%
|
|
|
Journal of Materials Chemistry A
1 publication, 3.33%
|
|
|
1
2
3
|
Publishers
|
1
2
3
4
5
6
|
|
|
Elsevier
6 publications, 20%
|
|
|
American Chemical Society (ACS)
5 publications, 16.67%
|
|
|
Springer Nature
4 publications, 13.33%
|
|
|
Wiley
4 publications, 13.33%
|
|
|
Royal Society of Chemistry (RSC)
4 publications, 13.33%
|
|
|
MDPI
3 publications, 10%
|
|
|
Science in China Press
1 publication, 3.33%
|
|
|
IntechOpen
1 publication, 3.33%
|
|
|
American Physical Society (APS)
1 publication, 3.33%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 3.33%
|
|
|
1
2
3
4
5
6
|
- 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.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
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.
GOST all authors (up to 50)
Copy
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.
Cite this
RIS
Copy
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 - Goh, Eun Mee
AU - Cho, Soo Gyeong
AU - Choi, Changhyeok
AU - Yoo, Hae Wook
AU - Jung, Yousung
PY - 2016
DA - 2016/06/14
PB - American Chemical Society (ACS)
SP - 4249-4255
IS - 24
VL - 120
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex
Copy
@article{2016_Choi,
author = {Eun Mee Goh and Soo Gyeong Cho and Changhyeok Choi and Hae Wook Yoo 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.