International Journal of Quantum Chemistry, volume 114, issue 14, pages 931-942
Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters
Publication type: Journal Article
Publication date: 2014-05-02
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.2
ISSN: 00207608, 1097461X
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
The electronic structure and stability in binary and ternary aluminum-bismuth-nitrogen nanoclusters up to six atoms are studied using density functional theory (DFT). The lowest energy geometries were obtained by sampling the geometrical space with a Monte Carlo method and geometry optimizations, at DFT level, with M06L functional. The clusters stability is analyzed using formation and fragmentation energies. Our results show that a high concentration of nitrogen presents a tendency to form nitrogen clusters. highest occupied molecular orbital-lowest unoccupied molecular orbital gaps show the well-known oscillation as the number of atoms is increased. Bonding between Al, Bi, and N has mainly a π character. Bismuth and aluminum atoms tend to promote high multiplicity states in small clusters. These new binary and ternary materials provide a potential new field in optoelectronics and high energetic material compounds. © 2014 Wiley Periodicals, Inc.
Top-30
Citations by journals
1
2
3
4
|
|
International Journal of Quantum Chemistry
4 publications, 44.44%
|
|
Journal of Nanoparticle Research
1 publication, 11.11%
|
|
Journal of Magnetism and Magnetic Materials
1 publication, 11.11%
|
|
Applied Surface Science
1 publication, 11.11%
|
|
Journal of Physical Chemistry A
1 publication, 11.11%
|
|
Russian Chemical Reviews
1 publication, 11.11%
|
|
1
2
3
4
|
Citations by publishers
1
2
3
4
|
|
Wiley
4 publications, 44.44%
|
|
Elsevier
2 publications, 22.22%
|
|
Springer Nature
1 publication, 11.11%
|
|
American Chemical Society (ACS)
1 publication, 11.11%
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 11.11%
|
|
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":[2015,2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","","","",""],"datasets":[{"label":"Citations number","data":[1,1,1,3,2,0,0,0,0,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["11.11","11.11","11.11","33.33","22.22",0,0,0,0,"11.11"],"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 Quantum Chemistry","Journal of Nanoparticle Research","Journal of Magnetism and Magnetic Materials","Applied Surface Science","Journal of Physical Chemistry A","Russian Chemical Reviews"],"ids":[15897,546,10938,12539,15255,23802],"codes":[0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[4,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[44.44,11.11,11.11,11.11,11.11,11.11],"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":["Wiley","Elsevier","Springer Nature","American Chemical Society (ACS)","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii"],"ids":[11,17,8,40,9422],"codes":[0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[4,2,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[44.44,22.22,11.11,11.11,11.11],"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":[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],"percentage":["0","0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[1,1,1,2,2,0,0,0,0,0],"percentage":["11.11","11.11","11.11","22.22","22.22","0","0","0","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,0,0,1,0,0,0,0,0,1],"percentage":["0","0","0","11.11","0","0","0","0","0","11.11"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","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":[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],"percentage":["0","0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[1,1,0,0,0,0,0,0,0,0],"percentage":["11.11","11.11","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,0,1,2,2,0,0,0,0,0],"percentage":["0","0","11.11","22.22","22.22","0","0","0","0","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[0,0,0,1,0,0,0,0,0,1],"percentage":["0","0","0","11.11","0","0","0","0","0","11.11"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,0,0,0,0,0,0,0,0],"percentage":["0","0","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
Castro M., Sansores L. Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters // International Journal of Quantum Chemistry. 2014. Vol. 114. No. 14. pp. 931-942.
GOST all authors (up to 50)
Copy
Castro M., Sansores L. Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters // International Journal of Quantum Chemistry. 2014. Vol. 114. No. 14. pp. 931-942.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1002/qua.24693
UR - https://doi.org/10.1002/qua.24693
TI - Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters
T2 - International Journal of Quantum Chemistry
AU - Castro, Miguel
AU - Sansores, L.E.
PY - 2014
DA - 2014/05/02 00:00:00
PB - Wiley
SP - 931-942
IS - 14
VL - 114
SN - 0020-7608
SN - 1097-461X
ER -
Cite this
BibTex
Copy
@article{2014_Castro,
author = {Miguel Castro and L.E. Sansores},
title = {Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters},
journal = {International Journal of Quantum Chemistry},
year = {2014},
volume = {114},
publisher = {Wiley},
month = {may},
url = {https://doi.org/10.1002/qua.24693},
number = {14},
pages = {931--942},
doi = {10.1002/qua.24693}
}
Cite this
MLA
Copy
Castro, Miguel, and L.E. Sansores. “Electronic structure and stability of binary and ternary aluminum-bismuth-nitrogen nanoclusters.” International Journal of Quantum Chemistry, vol. 114, no. 14, May. 2014, pp. 931-942. https://doi.org/10.1002/qua.24693.