The band structure, total density of states, and atomic orbit projected density of states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that the HMX/NMP cocrystal is equipped with a direct band gap and the interactions between HMX and NMP molecules are rather weak. The O orbits hybridize with H orbits, and the parts of charge transform from H to O atoms by analyzing the DOS. The HMX/NMP cocrystal possesses three types of intermolecular interactions between HMX and NMP; these interactions and the arrangement of two molecules in the structure are the main reasons for the low sensitivity of the cocrystal. The C-H…O type hydrogen bond is the key role in forming the structure, and the strength of the hydrogen bond interaction for C-H…O-N is higher than that of C-H…O-C.
Keywords: Electronic properties; First-principles calculations; HMX/NMP; Intermolecular interactions.
© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.