Theoretical Study of the Structure,Mechanism of Detonation Initiation and Stability of Transition Metal Carbohydrazide Nitrates

The geometric structure,mechanism of detonation initiation and stability of transition metal carbohydrazide（CHZ）nitrates are investigated via density functional theory.The obtained results show that the Heyd-Scuseria-Ernzerhof（HSE）functional yields the most accurate geometry.The initiating reaction of detonation in[Mn（CHZ）;]（NO;）;and[Zn（CHZ）;]（NO;）;is the formation of NO;radicals.The calculated heat of formation and energy gap predict that the Mn and Zn complexes,which have the half-filled（3d;）and full-filled(3d;)electron configurations for the transition metal ions,respectively are more stable than the Co,Ni and Cu complexes.This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.