Structural, vibrational and electronic properties of nitrogen-rich 2,4,6-triazide-1,3,5-triazine under high pressure
Journal of Molecular Modeling, ISSN: 0948-5023, Vol: 29, Issue: 8, Page: 257
2023
- 2Citations
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Article Description
Context and results: 2,4,6-triazide-1,3,5-triazine (TAT) has received widespread attention for its great potential to synthesize or convert to nitrogen-rich high energy density materials (HEDMs). The TAT structure alteration in the compression process up to 30 GPa has characteristics as follows: (a) [N] groups straighten; (b) [N] groups gather toward the six-membered C-N heterocycles. At about 5 GPa, Raman peak split at 700 cm was observed both in calculation and in-situ Raman experiment, which is caused by pressure-induced intramolecular stress. Besides, the broad band of the amorphous two-dimensional C=N network (centered at 1630 cm) occurred at about 12 GPa. Meantime, the study on electronic features suggests the pressure-induced deformation in TAT molecular structure cause the discontinuous change of band gap at about 4.5 GPa and 8.0 GPa, respectively. Computational and theoretical techniques: The static compression process of TAT was explored in the range of 0-30 GPa by using dispersion corrected density functional theory (DFT-D) calculations combined with in-situ Raman experiment. The GGA/PBE+G06 method that has less errors than other calculation methods was used to predict the geometry structure, vibrational properties and electronic structure of TAT under pressure.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85165329726&origin=inward; http://dx.doi.org/10.1007/s00894-023-05651-z; http://www.ncbi.nlm.nih.gov/pubmed/37468798; https://link.springer.com/10.1007/s00894-023-05651-z; https://dx.doi.org/10.1007/s00894-023-05651-z; https://link.springer.com/article/10.1007/s00894-023-05651-z
Springer Science and Business Media LLC
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