A DFT-D study on influences of molecular vacancy, water and ethylenediamine substitutions on structural and electronic properties of nitromethane

Mi Zhong, Qi Jun Liu, Cheng Lu Jiang, Han Qin, Feng Zhao, Hai Lin Shang, Fu Sheng Liu, Bin Tang

科研成果: 期刊稿件文章同行评审

2 引用 (Scopus)

摘要

Structural and electronic properties of vacancy, water and ethylenediamine substitutions in nitromethane were calculated using the first-principles density-functional theory. The results indicate both vacancy and substitution decrease the band gaps, which suggests the sensitivity of nitromethane has been enhanced. Compared with vacancy and water substitution, ethylenediamine substitution even more distinctly decreases the band gap. It suggests that ethylenediamine substitution has a more remarkable effect on the sensitivity of nitromethane. The calculated formation energies show that the formations of these defects from pure crystals need extra energies. And the elastic constants of defective crystals imply a weak performance in elastic deformation.

源语言英语
页(从-至)3033-3038
页数6
期刊Chinese Journal of Physics
56
6
DOI
出版状态已出版 - 12月 2018

指纹

探究 'A DFT-D study on influences of molecular vacancy, water and ethylenediamine substitutions on structural and electronic properties of nitromethane' 的科研主题。它们共同构成独一无二的指纹。

引用此