Journal of Physical Chemistry A, volume 106, issue 37, pages 8680-8695
Ab Initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials
Publication type: Journal Article
Publication date: 2002-08-15
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Geometry optimization and harmonic vibrational frequency calculations have been carried out on various structures and low-lying, high- and low-spin electronic states of Al2N4 and AlNn clusters, where n = 4 to 7, at the B3LYP, MP2, and QCISD levels. The aim of these calculations was to search for states/structures that may be suitable candidates as precursors of high energy density materials. Well-bound charge-transfer states/structures with activated NN bonds were obtained. The exothermicities of the decomposition reactions of these states/structures to N2 molecules were computed at up to the RCCSD(T)/aug-cc-pVQZ(no g) level of theory. The most exothermic decomposition reaction considered is AlN6 Cs Al·NN2N2N (N6 ring), 4A‘ ‘, (a‘)1(a‘)1(a‘ ‘)1 → Al + 3N2. The calculated ΔH298 K is −226 kcal/mol, giving an energy release of over 75 kcal/mol per N2 molecule. We conclude that AlNn systems are potential precursors of high energy density materials. In addition, the HOMOs of these states/structures have been e...
Top-30
Citations by journals
|
1
|
|
|
Inorganic Chemistry
1 publication, 6.25%
|
|
|
Coordination Chemistry Reviews
1 publication, 6.25%
|
|
|
Journal of Molecular Structure THEOCHEM
1 publication, 6.25%
|
|
|
International Journal of Molecular Sciences
1 publication, 6.25%
|
|
|
Structural Chemistry
1 publication, 6.25%
|
|
|
Journal of Molecular Modeling
1 publication, 6.25%
|
|
|
Bulletin of the Korean Chemical Society
1 publication, 6.25%
|
|
|
Computational Materials Science
1 publication, 6.25%
|
|
|
ChemInform
1 publication, 6.25%
|
|
|
International Journal of Quantum Chemistry
1 publication, 6.25%
|
|
|
Journal of Physical Chemistry A
1 publication, 6.25%
|
|
|
CrystEngComm
1 publication, 6.25%
|
|
|
RSC Advances
1 publication, 6.25%
|
|
|
Nanomaterials: Design and Simulation
1 publication, 6.25%
|
|
|
Russian Chemical Reviews
1 publication, 6.25%
|
|
|
1
|
Citations by publishers
|
1
2
3
4
|
|
|
Elsevier
4 publications, 25%
|
|
|
Wiley
3 publications, 18.75%
|
|
|
American Chemical Society (ACS)
2 publications, 12.5%
|
|
|
Springer Nature
2 publications, 12.5%
|
|
|
Royal Society of Chemistry (RSC)
2 publications, 12.5%
|
|
|
Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 6.25%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 6.25%
|
|
|
1
2
3
4
|
- 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":[2003,2004,2005,2006,2007,2008,2009,2010,2011,2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","","","","","","","","","","","","","","","",""],"datasets":[{"label":"Citations number","data":[3,2,0,0,1,0,1,1,2,1,0,1,0,1,0,0,0,0,0,2,0,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["18.75","12.5",0,0,"6.25",0,"6.25","6.25","12.5","6.25",0,"6.25",0,"6.25",0,0,0,0,0,"12.5",0,"6.25"],"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":["Inorganic Chemistry","Coordination Chemistry Reviews","Journal of Molecular Structure THEOCHEM","International Journal of Molecular Sciences","Structural Chemistry","Journal of Molecular Modeling","Bulletin of the Korean Chemical Society","Computational Materials Science","ChemInform","International Journal of Quantum Chemistry","Journal of Physical Chemistry A","CrystEngComm","RSC Advances","Nanomaterials: Design and Simulation","Russian Chemical Reviews"],"ids":[24714,13437,25332,14627,14347,6610,7473,3669,25372,15897,15255,7359,3100,39580,23802],"codes":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[1,1,1,1,1,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25,6.25],"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":["Elsevier","Wiley","American Chemical Society (ACS)","Springer Nature","Royal Society of Chemistry (RSC)","Multidisciplinary Digital Publishing Institute (MDPI)","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii"],"ids":[17,11,40,8,123,202,9422],"codes":[0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[4,3,2,2,2,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[25,18.75,12.5,12.5,12.5,6.25,6.25],"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":[2003,2004,2005,2006,2007,2008,2009,2010,2011,2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","6.25","0","6.25","0","6.25","0","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0],"percentage":["0","6.25","0","0","0","0","0","0","0","6.25","0","6.25","0","0","0","0","0","0","0","6.25","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1],"percentage":["12.5","0","0","0","0","0","0","0","6.25","0","0","0","0","0","0","0","0","0","0","6.25","0","6.25"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0],"percentage":["6.25","6.25","0","0","0","0","0","6.25","0","0","0","0","0","6.25","0","0","0","0","0","0","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":[2003,2004,2005,2006,2007,2008,2009,2010,2011,2012,2013,2014,2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,0,1,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","6.25","0","6.25","0","12.5","0","0","0","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0],"percentage":["0","6.25","0","0","0","0","0","0","0","6.25","0","6.25","0","0","0","0","0","0","0","0","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1],"percentage":["12.5","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","0","12.5","0","6.25"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0],"percentage":["6.25","6.25","0","0","0","0","0","6.25","0","0","0","0","0","6.25","0","0","0","0","0","0","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
Lee E. P., Dyke J. R., Claridge R. P. Ab Initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials // Journal of Physical Chemistry A. 2002. Vol. 106. No. 37. pp. 8680-8695.
GOST all authors (up to 50)
Copy
Lee E. P., Dyke J. R., Claridge R. P. Ab Initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials // Journal of Physical Chemistry A. 2002. Vol. 106. No. 37. pp. 8680-8695.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/jp021059q
UR - https://doi.org/10.1021/jp021059q
TI - Ab Initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials
T2 - Journal of Physical Chemistry A
AU - Lee, Edmond P.F.
AU - Claridge, Rob P
AU - Dyke, John R.
PY - 2002
DA - 2002/08/15 00:00:00
PB - American Chemical Society (ACS)
SP - 8680-8695
IS - 37
VL - 106
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex
Copy
@article{2002_Lee,
author = {Edmond P.F. Lee and Rob P Claridge and John R. Dyke},
title = {Ab Initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials},
journal = {Journal of Physical Chemistry A},
year = {2002},
volume = {106},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021/jp021059q},
number = {37},
pages = {8680--8695},
doi = {10.1021/jp021059q}
}
Cite this
MLA
Copy
Lee, Edmond P.F., et al. “Ab Initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials.” Journal of Physical Chemistry A, vol. 106, no. 37, Aug. 2002, pp. 8680-8695. https://doi.org/10.1021/jp021059q.