Carbon-free energetic materials: computational study on nitro-substituted BN-cage molecules with high heat of detonation and stability
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DOI: 10.1039/c7ra13476b
Abstract: A new series of high-energy density materials (HEDMs) B6N6H6−n(NO2)n (n = 1–6) are studied at the M06-2X/6-311++G**, ωB97XD/6-311++G** and B3LYP/6-311++G** levels. Analysis of the structural changes caused by substituting the NO2 and the electronic structures,… read more here.
Keywords: carbon free; heat detonation; detonation; cage ... See more keywords