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

作者：Li, Huiran; Cheng, Xinlu^*; Zhao, Feng

来源：Computational and Theoretical Chemistry, 2014, 1031: 34-39.

DOI：10.1016/j.comptc.2014.01.004

• Al cluster
• Interaction
• Intermediate product of energetic materials
• Heats of formation

In this paper, we investigate the interaction between Al-n (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 Al-5.

• 出版日期2014-3-1
• 单位中国工程物理研究院流体物理研究所; 四川大学; 中国工程物理研究院