Stability, electronic properties, and decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystals with different vacancy defects

Abstract

The effects of the vacancies on the energies, electronic properties and thermal decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) crystal were investigated by using density functional tight binding (DFTB) method and DFTB-based...