Abstract:A first-principles
study was performed to investigate the gradient
rule of crystal and electronic features, nonbonded interactions, and
vibrational characteristics of series of energetic pentazole crystals
(N2H5)+N5
–, (NH3OH)+N5
–,
and (NH4)+N5
– under
external electric fields. It is found that phase transition of (N2H5)+N5
– occurred at 0.006 a.u. and that of (NH4)+N5
– occurred at 0.01 a.u., and the phase transition
are reflected in almost all properties of these energetic pentazole
crystals. The analysis o… Show more
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