Abstract
HB(N5)3M1∼2(N5)3BH (M = Be, Mg, Ca, Zn, and Cd) have been investigated as potential high-energy density materials in this article by means of density functional theory. They are all of high-energy content and show kinetic stability as to the breakup of N5 ring, especially HB(N5)3Mg(N5)3BH. The MN bondings in the mononuclear compounds are stronger than those in the corresponding dinuclear ones, except in the Be analogues. Furthermore, except HB(N5)3Zn2(N5)3BH, all the dinuclear compounds are shown to be energetically stable with respect to disproportionation. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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