Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations
Abstract
:1. Introduction
2. Computational Methods and Models
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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dHB/Å | CT/e | ΔEb/eV·nm−2 | ΔEgap/eV | ||
---|---|---|---|---|---|
FOX-7 | 2.490 | ||||
FOX-7–G | - | −0.058 | −1.26 | 2.394 | |
FOX-7–G–OH | site1 | 1.984/1.840 | −0.048 | −0.70 | 2.224 |
site2 | 2.097 | −0.036 | −0.49 | 2.274 | |
site3 | - | −0.040 | −0.50 | 2.161 | |
site4 | 2.012 | −0.043 | −0.61 | 2.128 | |
site5 | 1.979 | −0.044 | −0.63 | 2.363 | |
site6 | - | −0.057 | −0.58 | 2.322 | |
FOX-7–G–O | site1 | - | −0.043 | −1.05 | 2.404 |
site2 | - | −0.051 | −1.09 | 2.327 | |
site3 | - | −0.050 | −1.10 | 2.365 | |
site4 | - | −0.059 | −1.11 | 2.320 | |
site5 | - | −0.055 | −1.11 | 2.339 | |
site6 | - | −0.050 | −1.07 | 2.295 | |
site7 | - | −0.048 | −1.03 | 2.317 | |
site8 | - | −0.047 | −1.04 | 2.322 | |
site9 | - | −0.041 | −1.06 | 2.326 | |
Site10 | - | −0.054 | −1.10 | 2.290 |
OH:O | NHB | CT/e | ΔEb/eV⋅nm−2 | ΔEgap /eV | |
---|---|---|---|---|---|
FOX-7–G–OH | 14:0 | 4 | 0.061 | −0.96 | 2.444 |
9:5 | 2 | 0.045 | −0.75 | 2.403 | |
8:6 | 2 | 0.038 | −0.76 | 2.481 | |
7:7 | 2 | 0.042 | −0.86 | 2.459 | |
5:9 | 4 | 0.067 | −0.98 | 2.387 | |
1:13 | 1 | 0.062 | −0.83 | 2.317 | |
0:14 | 0 | 0.276 | −1.00 | 2.371 |
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Su, Y.; Sun, Y.; Zhao, J. Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations. Nanomaterials 2019, 9, 1290. https://doi.org/10.3390/nano9091290
Su Y, Sun Y, Zhao J. Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations. Nanomaterials. 2019; 9(9):1290. https://doi.org/10.3390/nano9091290
Chicago/Turabian StyleSu, Yan, Yuanze Sun, and Jijun Zhao. 2019. "Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations" Nanomaterials 9, no. 9: 1290. https://doi.org/10.3390/nano9091290