Abstract
HB(N 5) 3M (M = Li, Na, K, and Rb) have been investigated as potential high-energy density materials in the present paper by means of density functional theory. They all show kinetic stabilities as to the breakup of N 5 ring. Their kinetic stabilities decrease in the order of Li, Na, K, and Rb. Compared to HB(N 5) 3K and HB(N 5) 3Rb, HB(N 5) 3Li and HB(N 5) 3Na have higher transition state barriers and are of significantly higher energy content, and thus they are suggested to be more practical and suitable as potential high-energy density materials.
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