List of Tables
Table 1.1 Structural classifications of explosive compounds, according
to Plets [20] . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6
Table 3.1 Test set of energetic azides used in this work, listed in
approximate order of increasing sensitivity . . . . . . . . . . . . . . . . 69
Table 3.2 Optimisation criteria for the energetic azides. The quantum
chemical code (QuantumEspresso; Q, or Castep; C), is shown
alongside the applied exchange correlation scheme (XC). . . . . . 71
Table 3.3 Comparison of experimental (exp) and computed (calc) unit
cell geometries. Low temperature experimental data are used
where available . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
Table 3.4 Calculated band gaps for the crystalline azide materials by
PBE (LBS) and HSE06 (LBS). The band gaps are labelled as
being direct (D) or indirect (ID). Comparison of energies are
shown with literature and discrepancy in momentum
conservation is shown. Values are given in eV . . . . . . . . . . . . . 76
Table 3.5 Calculated vibrational frequencies ðxÞ for the primitive and
conventional unit cells of a-NaN 3 using PBE-D2. Values are
given in cm
-1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
82
Table 3.6 Characteristic frequencies for the azide materials. The C-point
based target frequency (x T ), top of the phonon bath (X max )
and Dx ¼ x T À X max . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
Table 4.1 Experimental impact sensitivities (IS) . . . . . . . . . . . . . . . . . . . . 115
Table 4.2 Optimised unit cell parameters for the molecular EMs studied
here using the PBE-D2 functional . . . . . . . . . . . . . . . . . . . . . . . 118
Table 4.3 Fundamental electronic band gaps (E g ) in the crystalline
molecular energetic materials, arranged in order of decreasing
impact sensitivity. Values are given in eV . . . . . . . . . . . . . . . . . 120
Table 4.4 Vibrational structure (cm
−1 ) of the molecular energetic
compounds. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
xxix
Table 1.1 Structural classifications of explosive compounds, according
to Plets [20] . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6
Table 3.1 Test set of energetic azides used in this work, listed in
approximate order of increasing sensitivity . . . . . . . . . . . . . . . . 69
Table 3.2 Optimisation criteria for the energetic azides. The quantum
chemical code (QuantumEspresso; Q, or Castep; C), is shown
alongside the applied exchange correlation scheme (XC). . . . . . 71
Table 3.3 Comparison of experimental (exp) and computed (calc) unit
cell geometries. Low temperature experimental data are used
where available . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
Table 3.4 Calculated band gaps for the crystalline azide materials by
PBE (LBS) and HSE06 (LBS). The band gaps are labelled as
being direct (D) or indirect (ID). Comparison of energies are
shown with literature and discrepancy in momentum
conservation is shown. Values are given in eV . . . . . . . . . . . . . 76
Table 3.5 Calculated vibrational frequencies ðxÞ for the primitive and
conventional unit cells of a-NaN 3 using PBE-D2. Values are
given in cm
-1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
82
Table 3.6 Characteristic frequencies for the azide materials. The C-point
based target frequency (x T ), top of the phonon bath (X max )
and Dx ¼ x T À X max . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98
Table 4.1 Experimental impact sensitivities (IS) . . . . . . . . . . . . . . . . . . . . 115
Table 4.2 Optimised unit cell parameters for the molecular EMs studied
here using the PBE-D2 functional . . . . . . . . . . . . . . . . . . . . . . . 118
Table 4.3 Fundamental electronic band gaps (E g ) in the crystalline
molecular energetic materials, arranged in order of decreasing
impact sensitivity. Values are given in eV . . . . . . . . . . . . . . . . . 120
Table 4.4 Vibrational structure (cm
−1 ) of the molecular energetic
compounds. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
xxix