Comparative DFT Study of Crystalline Ammonium Perchlorate and Ammonium Dinitramide

摘要：

The electronic structure, vibrational properties, absorption spectra, and thermodynamic properties of crystalline ammonium perchlorate (AP) and ammonium dinitramide (ADN) have been comparatively studied using density functional theory in the local density approximation. The results shows that the p states for the two solids play a very important role in their chemical reaction. From the low frequency to high frequency region, ADN has more motion modes for the vibrational frequencies than AP. The absorption spectra of AP and ADN display a few, strong bands in the fundamental absorption region. The thermodynamic properties show that ADN is easier to decompose than AP as the temperature increases.

作者: Weihua Zhu Tao Wei Wei Zhu Heming Xiao

作者单位: Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 308-313

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）