Hantao Zou

We don’t have enough information about this author to calculate their statistics. If you think this is an error let us know.
Learn More
The dissociation and isomerization reactions of methyl-nitramine(MNA) confined inside armchair CNT(5,5) single-walled carbon nanotube were investigated by using the ONIOM (B3LYP/6-311++G:UFF) method. The results showed that some geometries of the confined MNA were modified by the CNT(5,5) in comparison with the structure of the isolated MNA. By analyzing(More)
Chemical reactivity and molecular structure of energetic materials may be significantly changed when they are confined inside carbon nanotubes (CNTs). The ONIOM calculations were carried out to investigate the molecular structures and the N-N bond decomposition of nitramide (NA) and methylnitramine (MNA) confined inside armchair single-walled CNTs with(More)
In this work, we carried out the hybrid density functional theory (DFT) calculations in order to understand the thermal trans-cis isomerization and initial thermal decomposition of 3,3'-diamino-4,4'-azofurazan (DAAzF), 3,3'-diamino-4,4'-azoxyfurazan (DAAF), 3,3'-dinitro-4,4'-azofurazan (DAAF) and 3,3'-dinitro-4,4'-azoxyfurazan (DAAzF). The relative energy(More)
  • 1