Abstract
As potential high-energy density materials, H2N5M1∼2N5H2 (M = Be, Mg, Ca, Zn, and Cd) have been investigated by means of density functional theory. They all show high stability with respect to the dissociation into and . The mononuclear compounds H2N5MN5H2 are more stable than the corresponding dinuclear ones, except the Be analogies. The H2N5 fragment is indeed stabilized by an electron attachment. The H2N5M1∼2N5H2 (M = Be, Mg, Ca, Zn, and Cd) species might be observed experimentally, especially H2N5Be1∼2N5H2, H2N5MgN5H2, and H2N5ZnN5H2.
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