First-principles study of electronic structure, absorption spectra, and thermodynamic properties of crystalline 1H-tetrazole and its substituted derivatives

摘要：

Periodic density functional theory has been used to study the electronic structure, absorption spectra, and thermodynamic properties of crystalline 1Htetrazole and its substituted derivatives: 5-methyl1H-tetrazole, 5-azido-1H-tetrazole, and 5-amino-1Htetrazole. The aim is to investigate substitution effects on the electronic structure and properties of the 1H-tetrazole crystal. The electronic structure was analyzed by examining the density of states, charges, and bond orders of the four crystals. We also show their absorption coefficients and thermodynamic functions including entropy, heat capacity, enthalpy, and free energy. Finally, we made an attempt to correlate the impact sensitivity of the four crystals with their band gaps.

作者: Weihua 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: 328-335

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）