Stability of neutral molecular polynitrogens: energy content and decomposition mechanisms.

ABSTRACT: The potential application of all-nitrogen molecules as high energy density materials (HEDMs) has been attracting considerable scientific effort. If stable enough to be synthesized and stored, these systems may be used as a green source of energy. However, it is very difficult to obtain these structures under mild experimental conditions. Theoretical chemistry may aid in the search for polynitrogens that are more likely to have experimental usability. The barriers towards decomposition are an effective way to assess their stability, but these have not been thoroughly studied. Most of the previous effort in this direction focus on a single N _x case, each employing different accuracy levels, and the decomposition of caged structures has been little explored. Here we explore

SUBMITTER: Gomes ACR 

PROVIDER: S-EPMC9034165 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature