HIGH PRESSURE BEHAVIOR OF CRYSTALLINE DIHYDROXYLAMMONIUM 5,5'-BISTETRAZOLE-1,1'-DIOLATE: FIRST-PRINCIPLES STUDY
Density functional theory (DFT) periodic calculations were performed to study the geometrical and electronic structures of energetic compound dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) under the pressure ranging from 0 to 400 GPa. The optimized crystal structure by the loca...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017001001141&lng=en&tlng=en |