Zhong Mi, Qin Han, Liu Qi-Jun, Jiang Cheng-Lu, Zhao Feng, Shang Hai-Lin, Liu Fu-Sheng, Tang Bin
School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, 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. 2019 May 17;25(6):164. doi: 10.1007/s00894-019-4061-0.
Density functional theory (DFT) has been employed within the generalized gradient approximation and Perdew-Burke-Ernzerhof functional (GGA-PBE) to study the structural and electronic properties of nitromethane (NM) surface models. Different surfaces, including (100), (001), (101), (110), and (111), are considered in this work. The corresponding properties of bulk crystal for NM were also calculated to form a contrast to the slab models. Results with anisotropic characteristics of different surfaces have been observed in this study. There was an obviously great anisotropy in electronic parameters, especially the band gaps of different surfaces, indicating the anisotropic impact sensitivity along different directions of NM. The band gap value for (111) surface, 2.687 eV, was smaller than that of other surfaces, showing a higher impact sensitivity for NM. The estimated anisotropy has been revealed in surface energies for different surfaces. Graphical Abstract The valence band minimum (VBM) and conduction band maximum (CBM) of the nitromethane (100), (001), (101), (110) and (111) surface models.
采用密度泛函理论（DFT）中的广义梯度近似和佩德韦-伯克-恩泽霍夫泛函（GGA-PBE）来研究硝基甲烷（NM）表面模型的结构和电子性质。本研究考虑了不同的表面，包括（100）、（001）、（101）、（110）和（111）。还计算了NM体晶体的相应性质，以便与平板模型形成对比。在本研究中观察到了不同表面的各向异性特征。电子参数存在明显的各向异性，尤其是不同表面的带隙，这表明NM沿不同方向的冲击敏感性具有各向异性。（111）表面的带隙值为2.687电子伏特，小于其他表面，表明NM具有更高的冲击敏感性。不同表面的表面能显示出估计的各向异性。图形摘要：硝基甲烷（100）、（001）、（101）、（110）和（111）表面模型的价带最小值（VBM）和导带最大值（CBM）。
