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The complexes of polynitrogen clusters encapsulated inside o-B24N24 and s-B24N24 fullerene-like nanocages, Nn@o-B24N24 and Nn@s-B24N24, are predicted as nanoscale high energy materials and optimized at ωB97X-D theoretical levels with the basis set of 6-31G(d). It is found that the maximum of 10N atoms can be encapsulated inside o-B24N24 and 9N atoms inside s-B24N24. The encapsulated Nn clusters in...
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