First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO4)3 (A = C6H14N22+, C4H12N22+, C6H14N2O2+; M = Na+, K+)
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DOI: 10.1039/d2ra03407g
Abstract: Density functional theory (DFT) simulations were conducted to study the crystal structures, and mechanical and electronic properties of a series of new energetic molecular perovskites, including (C6H14N2)[Na(ClO4)3], (C6H14N2)[K(ClO4)3], (C4H12N2)[Na(ClO4)3] and (C6H14N2O)[K(ClO4)3], abbreviated as DAP-1, DAP-2,… read more here.
Keywords: clo4; energetic molecular; mechanical electronic; molecular perovskites ... See more keywords
Comparative Thermal Research on Energetic Molecular Perovskite Structures
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DOI: 10.3390/molecules27030805
Abstract: Molecular perovskites are promising practicable energetic materials with easy access and outstanding performances. Herein, we reported the first comparative thermal research on energetic molecular perovskite structures of (C6H14N2)[NH4(ClO4)3], (C6H14N2)[Na(ClO4)3], and (C6H14ON2)[NH4(ClO4)3] through both calculation and… read more here.
Keywords: molecular perovskite; energetic molecular; clo4; comparative thermal ... See more keywords
Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review
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DOI: 10.3390/molecules27051611
Abstract: Energetic molecular crystals are widely applied for military and civilian purposes, and molecular forcefields (FF) are indispensable for treating the microscopic issues therein. This article reviews the three types of molecular FFs that are applied… read more here.
Keywords: describing energetic; energetic molecular; forcefield methods; molecular forcefield ... See more keywords