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

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

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

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. [Figure not available: see fulltext.].

Original languageEnglish
Article number295
JournalJournal of Molecular Modeling
Volume24
Issue number10
DOIs
StatePublished - 1 Oct 2018

Keywords

  • Doped defects
  • First-principles calculations
  • Nitromethane
  • Sensitivity

Fingerprint

Dive into the research topics of 'Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane'. Together they form a unique fingerprint.

Cite this