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A new high energy density compound 7-nitrotetrazolo[1,5]furazano[4,5-b]pyridine 1-oxide (NFP) was studied. The molecular geometrical and electronic properties, heat of formation and detonation properties were predicted. Two crystal polymorphs of NFP were also predicted and compared well with experimental results. According to the constitution of the frontier energy bands, the tetrazol ring of NFP...
Periodic density functional theory calculations are performed to study the hydrostatic compression effects on the structure, electronic, and thermodynamic properties of the energetic polyazide 4,4′,6,6′‐tetra(azido)hydrazo‐1,3,5‐triazine (TAHT) in the range of 0−100 GPa. At the ambient pressure, the local density approximation/Ceperley‐Alder exchange‐correlation potential parameterized by Perdew and...
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