Abstract Using density functional theory calculations, the structural and electronic properties of the melt-castable energetic materials of bis-oxadiazole-bis-methylene dinitrate (BODN) were studied. The calculated lattice parameters, molecular geometry and band gap by the semi-empirical dispersion (Grimme) corrected generalized gradient approximation functional of Perdew-Burke-Ernzerhof (GGA-PBE-G06) are in good agreement with experimental and theoretical results. Also, the pressure effect on BODN was studied in this work. It is found that although the calculated lattice parameters a, b and c are all decreased monotonically with pressure up to 25 GPa, the b-axis is the easiest compressible. The compression behaviors of geometry were investigated, and found the bond C1–N1 and C3–O2 respective in the oxadiazole and alkyl nitric ester groups were more compressible than the others. The molecular interactions were examined by the Hirshfeld surface and 2D-fingerprint analysis. Moreover, the predicted band gap under high-pressure conditions was discussed as well.

中文翻译：

---

静水压力对可熔浇注含能材料双恶二唑双亚甲基二硝酸酯的影响：密度泛函理论研究

摘要 利用密度泛函理论计算，研究了双恶二唑-双硝酸亚甲基酯（BODN）可熔浇注含能材料的结构和电子特性。通过 Perdew-Burke-Ernzerhof (GGA-PBE-G06) 的半经验色散 (Grimme) 校正广义梯度近似函数计算的晶格参数、分子几何形状和带隙与实验和理论结果非常吻合。此外，这项工作还研究了压力对 BODN 的影响。发现虽然计算的晶格参数 a、b 和 c 都随着压力达到 25 GPa 单调减小，但 b 轴是最容易压缩的。研究了几何体的压缩行为，并发现恶二唑和烷基硝酸酯基团中的 C1-N1 和 C3-O2 键比其他键更具可压缩性。通过 Hirshfeld 表面和 2D 指纹分析检查分子相互作用。此外，还讨论了高压条件下的预测带隙。