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

  • Mi ZhongEmail author
  • Han Qin
  • Qi-Jun LiuEmail author
  • Cheng-Lu Jiang
  • Feng Zhao
  • Hai-Lin Shang
  • Fu-Sheng Liu
  • Bin Tang
Original Paper


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


Doped defects Sensitivity Nitromethane First-principles calculations 



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.

Supplementary material

894_2018_3832_MOESM1_ESM.docx (36 kb)
ESM 1 (DOCX 35 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Mi Zhong
    • 1
    • 2
    Email author
  • Han Qin
    • 1
    • 2
  • Qi-Jun Liu
    • 1
    • 2
    Email author
  • Cheng-Lu Jiang
    • 1
    • 2
  • Feng Zhao
    • 3
  • Hai-Lin Shang
    • 3
  • Fu-Sheng Liu
    • 1
    • 2
  • Bin Tang
    • 4
  1. 1.School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of ChinaSouthwest Jiaotong UniversityChengduPeople’s Republic of China
  2. 2.Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and TechnologySouthwest Jiaotong UniversityChengduPeople’s Republic of China
  3. 3.National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid PhysicsChina Academy of Engineering PhysicsMianyangPeople’s Republic of China
  4. 4.State Key Laboratory of Solidification ProcessingNorthwestern Polytechnical UniversityXi’anPeople’s Republic of China

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