The influence of external electric field on the structure of pentazole ionic salt.

Context: Pentazole ion salt is a cutting-edge new type of all-nitrogen ion high-energy material. When subjected to an external electric field (EEF), the structure and various properties of pentazole ion salts are altered. This article studied six types of pentazole ion salts (PA-1 ~ PA-6) under an external electric field (intensity 0 ~ 0.008 a.u.). GGA/PBE method was used to calculate and analyze the lattice constants, cell volume, density, bond length, bond angle, dihedral angle, energy bands, and density of states of pentazole ion salts. The results showed that six types of pentazole ion salts exhibited good crystal and geometric stability under the action of an external electric field. The band gap exhibits different levels of decrease, and electrons are more prone to transition, resulting in a continuous weakening of the stability of pentazole ion salts. The dense attitudes of PA-1, PA-3, PA-4, and PA-6 gradually shift towards the low-energy region, with an increase in peak width and a splitting phenomenon. The peak values show a gradually decreasing trend. The electronic structures of PA-2 and PA-5 exhibit high stability. PA-3 and PA-6 are more sensitive to the applied electric field.

Methods: The Materials Studio software has been chosen for simulation and computation in this study. The GGA/PBE method has been utilized for the calculation and simulation of external electric fields, with the strength ranging from 0 to 0.008 a.u. and an increment gradient of 0.001 a.u.