Open Access
Computation, volume 8, issue 4, pages 91
All-Nitrogen Cages and Molecular Crystals: Topological Rules, Stability, and Pyrolysis Paths
Konstantin Katin
1, 2
,
Valeriy B Merinov
1
,
Aleksey I. Kochaev
3
,
Savas Kaya
4
,
Mikhail M. Maslov
1, 2
2
Laboratory of Computational Design of Nanostructures, Nanodevices, and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, 119620 Moscow, Russia
|
Publication type: Journal Article
Publication date: 2020-11-06
Applied Mathematics
Theoretical Computer Science
General Computer Science
Modeling and Simulation
Abstract
We combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N4 ÷ N120 fullerene-like nitrogen cages. The stability of the cages was evaluated in terms of the activation barriers and the activation Gibbs energies of their thermal-induced breaking. We found that binding energies, bond lengths, and quantum-mechanical descriptors failed to predict the stability of the cages. However, we derived a simple topological rule that adjacent hexagons on the cage surface resulted in its instability. For this reason, the number of stable nitrogen cages is significantly restricted in comparison with their carbon counterparts. As a rule, smaller clusters are more stable, whereas the earlier proposed large cages collapse at room temperature. The most stable all-nitrogen cages are the N4 and N6 clusters, which can form the van der Waals crystals with densities of 1.23 and 1.36 g/cm3, respectively. The examination of their band structures and densities of electronic states shows that they are both insulators. Their power and sensitivity are not inferior to the modern advanced high-energy nanosystems.
Top-30
Citations by journals
|
1
|
|
|
International Journal of Molecular Sciences
1 publication, 11.11%
|
|
|
Russian Physics Journal
1 publication, 11.11%
|
|
|
RSC Advances
1 publication, 11.11%
|
|
|
Journal of Structural Chemistry
1 publication, 11.11%
|
|
|
AIP Conference Proceedings
1 publication, 11.11%
|
|
|
Vacuum
1 publication, 11.11%
|
|
|
Journal of Molecular Modeling
1 publication, 11.11%
|
|
|
Chemical Physics Letters
1 publication, 11.11%
|
|
|
Russian Chemical Reviews
1 publication, 11.11%
|
|
|
1
|
Citations by publishers
|
1
2
|
|
|
Springer Nature
2 publications, 22.22%
|
|
|
Elsevier
2 publications, 22.22%
|
|
|
Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 11.11%
|
|
|
Royal Society of Chemistry (RSC)
1 publication, 11.11%
|
|
|
Pleiades Publishing
1 publication, 11.11%
|
|
|
American Institute of Physics (AIP)
1 publication, 11.11%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 11.11%
|
|
|
1
2
|
- 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.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2021,2022,2023,2024],"ids":[0,0,0,0],"codes":[0,0,0,0],"imageUrls":["","","",""],"datasets":[{"label":"Citations number","data":[2,2,1,4],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["22.22","22.22","11.11","44.44"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["International Journal of Molecular Sciences","Russian Physics Journal","RSC Advances","Journal of Structural Chemistry","AIP Conference Proceedings","Vacuum","Journal of Molecular Modeling","Chemical Physics Letters","Russian Chemical Reviews"],"ids":[14627,1785,3100,14105,21274,11149,6610,5579,23802],"codes":[0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/ARM4e6URKRsbRZvIF0vFis9DjxGloBjnBYJXbHmZ_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[11.11,11.11,11.11,11.11,11.11,11.11,11.11,11.11,11.11],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Springer Nature","Elsevier","Multidisciplinary Digital Publishing Institute (MDPI)","Royal Society of Chemistry (RSC)","Pleiades Publishing","American Institute of Physics (AIP)","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii"],"ids":[8,17,202,123,101,250,9422],"codes":[0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/ARM4e6URKRsbRZvIF0vFis9DjxGloBjnBYJXbHmZ_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[2,2,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[22.22,22.22,11.11,11.11,11.11,11.11,11.11],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartiles":{"type":"bar","data":{"show":true,"labels":[2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[1,0,0,0],"percentage":["11.11","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,1,1],"percentage":["0","0","11.11","11.11"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[1,0,0,1],"percentage":["11.11","0","0","11.11"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,1,0,2],"percentage":["0","11.11","0","22.22"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,1,0,0],"percentage":["0","11.11","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by SCImago per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartilesWs":{"type":"bar","data":{"show":true,"labels":[2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[1,0,1,0],"percentage":["11.11","0","11.11","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,1],"percentage":["0","0","0","11.11"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[1,0,0,2],"percentage":["11.11","0","0","22.22"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,1,0,1],"percentage":["0","11.11","0","11.11"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,1,0,0],"percentage":["0","11.11","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by WoS per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
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
Katin K. et al. All-Nitrogen Cages and Molecular Crystals: Topological Rules, Stability, and Pyrolysis Paths // Computation. 2020. Vol. 8. No. 4. p. 91.
GOST all authors (up to 50)
Copy
Katin K., Merinov V. B., Kochaev A. I., Kaya S., Maslov M. M. All-Nitrogen Cages and Molecular Crystals: Topological Rules, Stability, and Pyrolysis Paths // Computation. 2020. Vol. 8. No. 4. p. 91.
Cite this
RIS
Copy
TY - JOUR
DO - 10.3390/computation8040091
UR - https://doi.org/10.3390/computation8040091
TI - All-Nitrogen Cages and Molecular Crystals: Topological Rules, Stability, and Pyrolysis Paths
T2 - Computation
AU - Kaya, Savas
AU - Maslov, Mikhail M.
AU - Katin, Konstantin
AU - Merinov, Valeriy B
AU - Kochaev, Aleksey I.
PY - 2020
DA - 2020/11/06 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 91
IS - 4
VL - 8
SN - 2079-3197
ER -
Cite this
BibTex
Copy
@article{2020_Katin,
author = {Savas Kaya and Mikhail M. Maslov and Konstantin Katin and Valeriy B Merinov and Aleksey I. Kochaev},
title = {All-Nitrogen Cages and Molecular Crystals: Topological Rules, Stability, and Pyrolysis Paths},
journal = {Computation},
year = {2020},
volume = {8},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {nov},
url = {https://doi.org/10.3390/computation8040091},
number = {4},
pages = {91},
doi = {10.3390/computation8040091}
}
Cite this
MLA
Copy
Katin, Konstantin, et al. “All-Nitrogen Cages and Molecular Crystals: Topological Rules, Stability, and Pyrolysis Paths.” Computation, vol. 8, no. 4, Nov. 2020, p. 91. https://doi.org/10.3390/computation8040091.
Profiles