The structural and electronic properties of (100) surface for nitromethane (NM) are studied using density functional theory (DFT) with the generalized gradient approximation and Perdew-Burke-Ernzerhof functional (GGA-PBE). Molecular vacancy and ethylenediamine (C₂H₈N₂) substitution are considered in this work. We find that ethylenediamine substitution significantly decreases the band gap, while molecular vacancy increases the band gap slightly. It indicates that ethylenediamine substitution has a positive effect on the impact sensitivity of NM. Also, the formation energies are calculated and the reasons for the decrease of band gap for ethylenediamine substitution and the increase of band gap for CH₃NO₂ vacancy are explained.

中文翻译：

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分子空位和乙二胺对CH3NO2表面结构和电子性能的影响。

使用具有广义梯度近似的密度泛函理论（DFT）和Perdew-Burke-Ernzerhof泛函（GGA-PBE），研究了（100）硝基甲烷（NM）表面的结构和电子性质。在这项工作中考虑了分子空位和乙二胺（C ₂ H ₈ N ₂）取代。我们发现乙二胺取代显着降低了带隙，而分子空位使带隙略有增加。这表明乙二胺取代对NM的敏感性具有积极影响。此外，计算了形成能，并说明了乙二胺取代能带减少和CH ₃ NO _2能带增加的原因。 空缺的解释。