A study of Aln (n = 5, 6) cluster bonding with some intermediate products of energetic materials

In this paper, we investigate the interaction between Aln (n = 5, 6) cluster and small molecules. Our study shows that the Al cluster promotes the dissociation of the nitro group, while the adsorbed R can lead to the changes in Al core structures. In addition, the fact that Al atom tends to attach to O atom is also observed, if the adsorbed molecules contain O atom. What’s more, the introduction of O atom might eventually break the Al–Al bond with the formation of the Al–O–Al bond, and drive the system to a lower energy state. According to the calculated heats of formation, all of the interactions are exothermic processes, except for the interaction between CH2O and Al5.