Stability, electronic properties, and decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystals with different vacancy defects
Mengyun Mei,
Zijian Sun,
Jincheng Ji
et al.
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...
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