Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling
Nitryl cyanide, O<sub>2</sub>NCN, as a new high-energy molecule, has not yet been successfully synthesized. It has prompted us to conduct a theoretical study of its possible space structures and properties. The RESP charges and the most stable spatial structures demonstrate that crystal...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-05-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/15/11/3873 |