Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> Molecules
A computational study promises insight into molecular crystals consisting of the tetrahedral form of N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msu...
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| Format: | Article |
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MDPI AG
2022-05-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/10/5503 |
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| author | Suna Pang Feng Wang |
| author_facet | Suna Pang Feng Wang |
| author_sort | Suna Pang |
| collection | DOAJ |
| description | A computational study promises insight into molecular crystals consisting of the tetrahedral form of N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecules (Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula>). Here, our efforts are focused on theoretically predicting the existence of the molecular crystals consisting of Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecules. On the basis of the first principles of Born–Oppenheimer molecular dynamics under constant temperature and pressure, and geometry optimizations under hydrostatic pressures without any constrained parameters, molecular crystals consisting of Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecules were confirmed to be dynamically and thermally metastable. Our analysis shows that, with high detonation performance and high stability, these Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecular crystals can indeed be potential candidates as high-energy density explosives. |
| first_indexed | 2024-03-10T03:44:30Z |
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| language | English |
| last_indexed | 2024-03-10T03:44:30Z |
| publishDate | 2022-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-7969fb0420174329b2baebbfa7332a052023-11-23T11:23:47ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-05-012310550310.3390/ijms23105503Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> MoleculesSuna Pang0Feng Wang1School of Physics, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Physics, Beijing Institute of Technology, Beijing 100081, ChinaA computational study promises insight into molecular crystals consisting of the tetrahedral form of N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecules (Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula>). Here, our efforts are focused on theoretically predicting the existence of the molecular crystals consisting of Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecules. On the basis of the first principles of Born–Oppenheimer molecular dynamics under constant temperature and pressure, and geometry optimizations under hydrostatic pressures without any constrained parameters, molecular crystals consisting of Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecules were confirmed to be dynamically and thermally metastable. Our analysis shows that, with high detonation performance and high stability, these Td-N<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> molecular crystals can indeed be potential candidates as high-energy density explosives.https://www.mdpi.com/1422-0067/23/10/5503high-energy density materialdetonation pressuresdetonation velocitiesthermodynamic stability |
| spellingShingle | Suna Pang Feng Wang Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> Molecules International Journal of Molecular Sciences high-energy density material detonation pressures detonation velocities thermodynamic stability |
| title | Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> Molecules |
| title_full | Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> Molecules |
| title_fullStr | Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> Molecules |
| title_full_unstemmed | Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> Molecules |
| title_short | Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N<sub>4</sub> Molecules |
| title_sort | novel all nitrogen molecular crystals composed of tetragonal n sub 4 sub molecules |
| topic | high-energy density material detonation pressures detonation velocities thermodynamic stability |
| url | https://www.mdpi.com/1422-0067/23/10/5503 |
| work_keys_str_mv | AT sunapang novelallnitrogenmolecularcrystalscomposedoftetragonalnsub4submolecules AT fengwang novelallnitrogenmolecularcrystalscomposedoftetragonalnsub4submolecules |