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Nanomaterials (Basel). 2019 Sep 9;9(9). pii: E1290. doi: 10.3390/nano9091290.

Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations.

Author information

1
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China. su.yan@dlut.edu.cn.
2
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China. yzsun@mail.dlut.edu.cn.
3
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China. zhaojj@dlut.edu.cn.

Abstract

Energetic material-graphene oxide (EM-GO) composites exhibit excellent thermal stability and insensitivity to mechanical stimuli. The interfacial interactions play an important role in affecting the structural and electrical properties of EM-GO composites. FOX-7 crystal with a wave-shaped layer structure is an ideal prototype system for matching with oxygen-rich GO monolayers to form FOX-7-GO composites. Here, we conducted a systematic investigation on FOX-7-GO composites by dispersion-corrected density functional approach. Our results revealed that there exists relatively strong interaction in the FOX-7-GO interface, which stems from the synergistic effect of interfacial charge transfer and hydrogen bonds. The electronic structure analyses demonstrated that GO can hybridize with FOX-7 to reduce charge accumulation on the FOX-7 surface. These theoretical results are useful for clarifying the interfacial effects on the sensitivity of FOX-7-GO composites.

KEYWORDS:

band alignment; binding energy; energetic material–graphene oxide composite; hydrogen bonds

PMID:
31505849
DOI:
10.3390/nano9091290
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