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

A new interesting article has been published in J Mol Model. 2018 Sep 25;24(10):295. doi: 10.1007/s00894-018-3832-3. and titled:

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

Authors of this article are:
Zhong M Qin H Liu QJ Jiang CL Zhao F Shang HL Liu FS Tang B.

A summary of the article is shown below:
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 The valence and conduction band edge positions as well as defect levels of pure and X-doped NM.

Check out the article’s website on Pubmed for more information:



This article is a good source of information and a good way to become familiar with topics such as: Doped defects;First-principles calculations;Nitromethane;Sensitivity.

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