1. 毕业设计（论文）的内容和要求

（1）制备有机胺高氯酸盐晶体，并解析晶体结构； （2）建立晶体的模型并优化。

依据晶体解析的数据建立模型，并对该模型进行优化，到达能量的最小状态； （3）分析高压下（40-70gpa）晶体结构以及晶体能带和态密度变化规律。

计算不同压力下晶体的能带和态密度，分析压力对能带和态密的影响； （4）分析晶体高压下（40-70gpa）晶胞参数的变化规律。

2. 参考文献

[1] Kira B. Landenberger, Onas Bolton, Adam J. Matzger. Energetic#8722;Energetic Cocrystals of Diacetone Diperoxide (DADP): Dramatic and Divergent Sensitivity Modifications via Cocrystallization. J. Am. Chem. Soc. 2015, 137, 5074#8722;5079 [2] Xianfeng Wei, Anbang Zhang, Yu Ma, Xianggui Xue, Junhong Zhou, Yuanqiang Zhu, Chaoyang Zhang. Toward low-sensitive and high-energetic cocrystal III: thermodynamics of energetic#8211;energetic cocrystal formation. CrystEngComm, 2015, 17, 9037#8211;9047 [3] Jin-Ting Wu, Jian-Guo Zhang, Tong Li, Zhi-Min Li , Tong-Lai Zhang. A novel cocrystal explosive NTO/TZTN with good comprehensive properties. RSC Adv., 2015, 5, 28354#8211;28359 [4] D. Spitzer, B. Risse, F. Schnell, V. Pichot, M. Klaumunzer M. R. Schaefer. Continuous engineering of nano-cocrystals for medical and energetic applications. Scientific Reports, 2014, 4:6575 [5] Hongwei Qiu, Rajen B. Patel, Reddy S. Damavarapu, Victor Stepanov. Nanoscale 2CL-20#183;HMX high explosive cocrystal synthesized by bead milling. CrystEngComm, 2015, 17, 4080#8211;4083 [6] Levinthal, M. L. Propellant made with co-crystals of cyclotetramethylenetetranitermine and ammonium perchlorate [P]. US Patent, 40816110, 1978, 4, 25. [7] Kira B. Landenberger, Adam J. Matzger.Cocrystal Engineering of a Prototype Energetic Material:Supramolecular Chemistry of 2,4,6-Trinitrotoluene. Crystal Growth Design, 2010, 12, 5341-5347 [8] Kira B. Landenberger, Adam J. Matzger. Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX).Crystal Growth Design. 2012, 12, 3603-3609 [9] Kira B. Landenberger, Onas Bolton, Adam J. Matzger. Two Isostructural Explosive Cocrystals with Significantly Different Thermodynamic Stabilities. Angew. Chem. Int. Ed. 2013, 52, 6468-6471

3. 毕业设计（论文）进程安排

2016.1.4--2016.2.28 收集相关资料； 2016.3.1--2016.4.1 晶体制备及熟悉软件的使用； 2016.4.2--2016.5.1晶体模拟计算分析； 2016.5.2--2016.6.1 论文撰写； 2016.6.2--2016.6.10论文修改，答辩。