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
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International Journal of Quantum Chemistry
4 publications, 44.44%
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1 publication, 11.11%
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1 publication, 11.11%
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1 publication, 11.11%
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Russian Chemical Reviews
1 publication, 11.11%
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Citations by publishers
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Wiley
4 publications, 44.44%
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Elsevier
2 publications, 22.22%
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Springer Nature
1 publication, 11.11%
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American Chemical Society (ACS)
1 publication, 11.11%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 11.11%
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- 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.
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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.
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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.
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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 -
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@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}
}
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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.