Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH3NO2 surfaces

Zhi Xin Bai, Wei Zeng, Bin Tang, Dai He Fan, Qi Jun Liu, Cheng Lu Jiang, Xiang Hui Chang

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number209
JournalJournal of Molecular Modeling
Volume26
Issue number8
DOIs
StatePublished - 1 Aug 2020

Keywords

  • First-principles calculations
  • Impact sensitivity
  • Nitromethane

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