International Journal of Quantum Chemistry, volume 115, issue 2, pages 68-76
Theoretical study of the decomposition mechanism of a series of group III triazides X(N3 )3 (X = B, Al, Ga)
Publication type: Journal Article
Publication date: 2014-09-25
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
Density functional theory method is used to examine a series of group III triazides X(N3)3 (X = B, Al, Ga). These compounds, except for the C3h planar B(N3)3 and Al(N3)3, are first reported here. C3h planar structures are the most energetically favored for all singlet X(N3)3 systems. Potential-energy surfaces for unimolecular decompositions of the C3h and CS planar X(N3)3 species have been investigated. Results show that decomposition of B(N3)3 obeys sequential fashion and follows a four-step mechanism: (1) B(N3)3 → NB(N3)2 + N2; (2) NB(N3)2 → cyc-N2BN3 + N2; (3) cyc-N2BN3 → trigonal-BN3 + N2; (4) trigonal-BN3 → linear-NBNN. Decomposition of Al(N3)3 follows a two-step mechanism: (1) Al(N3)3 → NAl(N3)2 + N2; (2) NAl(N3)2 → linear-AlN3 + 2N2. The dissociation of Ga(N3)3 follows only one-step mechanism: Ga(N3)3 → angular-GaN3 + 3N2. These findings may be helpful in understanding the decomposition mechanisms of group III triazides as well as the possible mechanism for XN film generation. © 2014 Wiley Periodicals, Inc.
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Russian Chemical Reviews
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
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LI P., Li Wang J., Xin Sun Y. Theoretical study of the decomposition mechanism of a series of group III triazides X(N3 )3 (X = B, Al, Ga) // International Journal of Quantum Chemistry. 2014. Vol. 115. No. 2. pp. 68-76.
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LI P., Li Wang J., Xin Sun Y. Theoretical study of the decomposition mechanism of a series of group III triazides X(N3 )3 (X = B, Al, Ga) // International Journal of Quantum Chemistry. 2014. Vol. 115. No. 2. pp. 68-76.
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TY - JOUR
DO - 10.1002/qua.24793
UR - https://doi.org/10.1002/qua.24793
TI - Theoretical study of the decomposition mechanism of a series of group III triazides X(N3 )3 (X = B, Al, Ga)
T2 - International Journal of Quantum Chemistry
AU - LI, PING-CHENG
AU - Li Wang, Jing
AU - Xin Sun, Ying
PY - 2014
DA - 2014/09/25 00:00:00
PB - Wiley
SP - 68-76
IS - 2
VL - 115
SN - 0020-7608
SN - 1097-461X
ER -
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@article{2014_LI,
author = {PING-CHENG LI and Jing Li Wang and Ying Xin Sun},
title = {Theoretical study of the decomposition mechanism of a series of group III triazides X(N3 )3 (X = B, Al, Ga)},
journal = {International Journal of Quantum Chemistry},
year = {2014},
volume = {115},
publisher = {Wiley},
month = {sep},
url = {https://doi.org/10.1002/qua.24793},
number = {2},
pages = {68--76},
doi = {10.1002/qua.24793}
}
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LI, PING-CHENG, et al. “Theoretical study of the decomposition mechanism of a series of group III triazides X(N3 )3 (X = B, Al, Ga).” International Journal of Quantum Chemistry, vol. 115, no. 2, Sep. 2014, pp. 68-76. https://doi.org/10.1002/qua.24793.