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

doi:10.1007/s00894-020-04476-4

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

J Mol Model. 2020 Jul 18;26(8):209. doi: 10.1007/s00894-020-04476-4.

Authors

Zhi-Xin Bai¹, Wei Zeng², Bin Tang³, Dai-He Fan¹, Qi-Jun Liu¹, Cheng-Lu Jiang⁴, Xiang-Hui Chang⁵

Affiliations

¹ School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031, Sichuan, People's Republic of China.
² Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu, 610075, People's Republic of China.
³ State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, 710072, People's Republic of China.
⁴ School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031, Sichuan, People's Republic of China. juul@my.swjtu.edu.cn.
⁵ School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031, Sichuan, People's Republic of China. xianghuichang@163.com.

PMID: 32681287
DOI: 10.1007/s00894-020-04476-4

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.

Keywords: First-principles calculations; Impact sensitivity; Nitromethane.