Hong Dan, Zeng Wei, Qin Han, Jiang Cheng-Lu, Liu Fu-Sheng, Tang Bin, Liu Qi-Jun
School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
J Mol Model. 2020 Feb 4;26(3):47. doi: 10.1007/s00894-020-4311-1.
The DFT theory is used to investigate the vibration forms of ε-CL-20 by discussing the phonon DOS and infrared and Raman spectra. By observing them, the detailed vibration forms can be obtained, and the vibrations are different in the different regions. Our calculated vibrational results are consistent with previous data. In order to deeply comprehend CL-20, we also investigate the thermodynamic properties, finding that entropy, enthalpy, Debye temperature, and heat capacity are increased with the rising temperature and the vibrational free energy decreases with the increasing temperature. The ε, ε, and ε are similar, which reflects the small anisotropy among [100], [010], and [001]. Moreover, it can be noticed that the major contribution for static dielectric constants originates from the electronic contribution.
采用密度泛函理论（DFT），通过讨论声子态密度以及红外和拉曼光谱来研究ε-CL-20的振动形式。通过观察这些光谱，可以获得详细的振动形式，并且不同区域的振动有所不同。我们计算得到的振动结果与先前的数据一致。为了深入理解CL-20，我们还研究了其热力学性质，发现熵、焓、德拜温度和热容随温度升高而增加，振动自由能随温度升高而降低。ε、ε和ε相似，这反映了[100]、[010]和[001]之间的各向异性较小。此外，可以注意到静态介电常数的主要贡献源自电子贡献。
