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, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, Sichuan, 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. 2018 Sep 25;24(10):295. doi: 10.1007/s00894-018-3832-3.
In this study, the doped defects in nitromethane crystals were investigated using first-principles calculations for the first time. We introduce dopant atoms in the interstitial sites of the nitromethane lattice, aiming to study the effects of element-doping on the structural properties, electronic properties, and sensitivity characteristics. The obtained results show that doped defects obviously affect the neighboring nitromethane molecules. The modification of electronic properties shows that the band gaps are significantly influenced by doped defects. Partial density of states and population analysis further reveal the mechanism for sensitivity control of nitromethane. It is shown that the new electronic states were introduced in the forbidden bands and the doped defects resulted in charge redistributions in the systems. Graphical abstract The valence and conduction band edge positions as well as defect levels of pure and X-doped NM.
在本研究中，首次使用第一性原理计算对硝基甲烷晶体中的掺杂缺陷进行了研究。我们将掺杂原子引入硝基甲烷晶格的间隙位置，旨在研究元素掺杂对结构性质、电子性质和感度特性的影响。所得结果表明，掺杂缺陷明显影响相邻的硝基甲烷分子。电子性质的改变表明，掺杂缺陷对带隙有显著影响。态密度和布居分析进一步揭示了硝基甲烷感度控制的机制。结果表明，禁带中引入了新的电子态，且掺杂缺陷导致了体系中的电荷重新分布。图形摘要：纯硝基甲烷和X掺杂硝基甲烷的价带和导带边缘位置以及缺陷能级。
