  Energy generation and storage are at the center of modern civilization.
Energetic materials constitute quite a large class of compounds with a high
amount of stored chemical energy that can be released. We hereby use a
combination of quantum chemistry methods to investigate feasibility and
properties of carbon-nitrogen cubanes and multi-charged polynitrogen cations in
the context of their synthesis and application as unprecedented energetic
materials. We show that the stored energy increases gradually with the nitrogen
content increase. Nitrogen-poor cubanes retain their stabilities in vacuum,
even at elevated temperatures. Such molecules will be probably synthesized at
some point. In turn, polynitrogen cations are highly unstable, except N8H+,
despite they are isoelectronic to all-carbon cubane. Kinetic stability of the
cation decays drastically as its total charge increases. High-level
thermodynamic calculations revealed that large amounts of energy are liberated
upon decompositions of polynitrogen cations, which produce molecular nitrogen,
acetylene, and protons. The present results bring a substantial insights to the
design of novel high energy compounds.
