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Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane

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Abstract

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.

The valence and conduction band edge positions as well as defect levels of pure and X-doped NM

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant Nos. 11574254 and 11272296), the Fundamental Research Funds for the Central Universities (Grant No. 2018GF08), the fund of the State Key Laboratory of Solidification Processing in NWPU (Grant No. SKLSP201843), the Doctoral Innovation Fund Program of Southwest Jiaotong University (Grant No. D-CX201735), and the Doctoral Students Top-notch Innovative Talent Cultivation of Southwest Jiaotong University.

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  1. 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

    Mi Zhong, Han Qin, Qi-Jun Liu, Cheng-Lu Jiang & Fu-Sheng Liu

  2. 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

    Mi Zhong, Han Qin, Qi-Jun Liu, Cheng-Lu Jiang & Fu-Sheng Liu

  3. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, People’s Republic of China

    Feng Zhao & Hai-Lin Shang

  4. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Bin Tang

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  1. Mi Zhong
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Zhong, M., Qin, H., Liu, QJ. et al. Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane. J Mol Model 24, 295 (2018). https://doi.org/10.1007/s00894-018-3832-3

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