Abstract
Due to electronic structure of conventional primary explosives with CHNO, such systems present a significant challenge to improving energy utilization. In this work, high-nitrogen multicore metal Complex M8N60 (M = Cr, Mo, W, Mn, Re) were built as primary explosive by density functional theory (DFT) to contain metal–metal multiple bonds (M≡M) and multipoint coordination ability. Metal-metal(M−M) and metal–ligand (M−N) fuzzy bond orders were calculated by DFT at the PBE/LanL2DZ level, which suggests M8N60 is stable and a high detonation heat compound. Moreover, the stability of spin state of transition metals can be changed with the spin multiplet because of spin orbitals. Thus, M8N60 may be a class of new high-energy primary explosive and spintronic material because of high electronic polarizability, which can realize information storage dependent on electron spins.
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