Periodic DFT study of structural transformations of cocrystal CL-20/MMI under high pressure
Context The crystal and molecular structure, electronic properties, optical parameters, and elastic properties of a 1:2 hexanitrohexaazaisowurtzitane (CL-20)/2-mercapto-1-methylimidazole (MMI) cocrystal under 0 ~ 100 GPa hydrostatic pressure were calculated. The results show that the cocrystal CL-20/MMI undergoes three structural transitions at 72 GPa, 95 GPa, and 97 GPa, respectively, and the structural transition occurs in the part of the MMI compound. Structural mutations formed new bonds S1-S2, C2-C7, and N1C5 at 72GPa, 95 GPa, and 97 GPa, respectively. Similarly, the formation of new bonds is confirmed on the basis of an analysis of the changes in lattice constants, cell volumes, and partial densities of states (PDOS) for S1, S2, C2, C7, N1, and C3 at the corresponding pressures. The optical parameters show that the pressure makes the peaks of various optical parameters of CL-20/MMI larger, and the optical activity is enhanced. The optical parameters also confirm the structural mutation of CL-20/MMI under the corresponding pressure. Method CL-20/MMI was calculated by using the first-principles norm-conservative pseudopotential based on density functional theory (DFT) in the CASTEP software package. For the optimization results, the Broyden–Fletcher–Goldfarb–Shanno (BFGS) method is selected to optimize the geometry of the cocrystal in the range of 0–100 GPa. GGA/PBE (Perdew–Burke–Ernzerhof) was selected to relax the cocrystal CL-20/MMI fully without constraints at atmospheric pressure. The sampling scheme in the Brillouin zone [10] is the Monkhorst–Pack scheme, and the number of k-point grids was 2 × 2 × 2. By contrast, this study will use the LDA method to calculate..
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E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
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Zur Gesamtaufnahme - volume:30 |
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| Enthalten in: |
Journal of molecular modeling - 30(2024), 5 vom: 05. Apr. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Xu, Jiani [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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| Themen: |
CL-20/MMI |
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© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| doi: |
10.1007/s00894-024-05918-z |
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| 520 | |a Context The crystal and molecular structure, electronic properties, optical parameters, and elastic properties of a 1:2 hexanitrohexaazaisowurtzitane (CL-20)/2-mercapto-1-methylimidazole (MMI) cocrystal under 0 ~ 100 GPa hydrostatic pressure were calculated. The results show that the cocrystal CL-20/MMI undergoes three structural transitions at 72 GPa, 95 GPa, and 97 GPa, respectively, and the structural transition occurs in the part of the MMI compound. Structural mutations formed new bonds S1-S2, C2-C7, and N1C5 at 72GPa, 95 GPa, and 97 GPa, respectively. Similarly, the formation of new bonds is confirmed on the basis of an analysis of the changes in lattice constants, cell volumes, and partial densities of states (PDOS) for S1, S2, C2, C7, N1, and C3 at the corresponding pressures. The optical parameters show that the pressure makes the peaks of various optical parameters of CL-20/MMI larger, and the optical activity is enhanced. The optical parameters also confirm the structural mutation of CL-20/MMI under the corresponding pressure. Method CL-20/MMI was calculated by using the first-principles norm-conservative pseudopotential based on density functional theory (DFT) in the CASTEP software package. For the optimization results, the Broyden–Fletcher–Goldfarb–Shanno (BFGS) method is selected to optimize the geometry of the cocrystal in the range of 0–100 GPa. GGA/PBE (Perdew–Burke–Ernzerhof) was selected to relax the cocrystal CL-20/MMI fully without constraints at atmospheric pressure. The sampling scheme in the Brillouin zone [10] is the Monkhorst–Pack scheme, and the number of k-point grids was 2 × 2 × 2. By contrast, this study will use the LDA method to calculate. | ||
| 650 | 4 | |a Theoretical study |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a CL-20/MMI |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Density functional theory |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a High pressure |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Optical properties |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Xiao, Tingting |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Jun |e verfasserin |4 aut | |
| 700 | 1 | |a Bo, Mengjie |e verfasserin |4 aut | |
| 700 | 1 | |a Gao, Zikai |e verfasserin |4 aut | |
| 700 | 1 | |a Gu, Zhihui |e verfasserin |4 aut | |
| 700 | 1 | |a Ma, Peng |e verfasserin |4 aut | |
| 700 | 1 | |a Ma, Congming |e verfasserin |4 aut | |
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