Pressure-driven electronic phase transition in the high-pressure phase of nitrogen-rich 1H-tetrazoles

) with hydrogen bonds was studied under pressure by both diffraction and spectroscopy techniques. The observed crystal structure phase transition and hydrogen bond-assisted electronic structure anomaly were confirmed by first-principles calculation. The rearrangement of the hydrogen bonds under pressure elucidates the bonding interactions of the nitrogen-rich system in local 3D chemical environments, allowing the discovery and design of a feasible materials system to make new-generation high-energy materials.

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