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Open AccessArticle

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

Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China
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Nanomaterials 2019, 9(9), 1290; https://doi.org/10.3390/nano9091290
Received: 23 July 2019 / Revised: 31 August 2019 / Accepted: 4 September 2019 / Published: 9 September 2019
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. View Full-Text
Keywords: energetic material–graphene oxide composite; hydrogen bonds; binding energy; band alignment energetic material–graphene oxide composite; hydrogen bonds; binding energy; band alignment
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Su, Y.; Sun, Y.; Zhao, J. Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations. Nanomaterials 2019, 9, 1290.

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