〈p〉2,4,6-Triamino-5-nitropyrimidine-1,3-dioxide (ICM-102) is a new high-energy crystal which has outstanding combination of performance, effects of three common small molecules H〈sub〉2〈/sub〉O, NH〈sub〉3〈/sub〉 and H〈sub〉2〈/sub〉S on its molecular, crystal and electronic structures, and elastic, optical and thermodynamic properties of the compound were studied by the first-principle calculation and Hirshfeld surface analysis in this work. The results showed that H〈sub〉2〈/sub〉O, NH〈sub〉3〈/sub〉 and H〈sub〉2〈/sub〉S do have significant effects on the structure and property of ICM-102, and different molecules made various influence on all kinds of properties. The low-sensitivity feature of ICM-102 was confirmed, and H〈sub〉2〈/sub〉O molecule was found to further increase the stability of ICM-102 crystal obviously by enriching different kinds of close contacts. While the stabilization effect of NH〈sub〉3〈/sub〉 and H〈sub〉2〈/sub〉S on the ICM-102 was weaker than that of H〈sub〉2〈/sub〉O and H〈sub〉2〈/sub〉O also improved the density, stiffness, fracture strength and ductility, absorption to purple, blue, green and yellow lights, and thermodynamics parameters of ICM-102, but it decreased the band gap, anisotropy, plasticity, absorption to near ultraviolet and orange, red and infrared lights, and dielectric constant. However, different to H〈sub〉2〈/sub〉O, NH〈sub〉3〈/sub〉 and H〈sub〉2〈/sub〉S reduced stiffness, fracture strength and ductility but increased the band gap of ICM-102. Besides, H〈sub〉2〈/sub〉S was found to completely eliminate the region where light cannot be transmitted in the solid crystal ICM-102. This study may be helpful for using small molecules to stabilize the structure and adjust the property of energetic materials.
Maschinenwesen, Werkstoffwissenschaften, Fertigungstechnik, Bergbau u. Hüttenwesen, Verkehrstechnik, Feinwerktechnik