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We explore the possibility to trap polynitrogen clusters inside C60 fullerenecage, opening a new direction of developing nitrogen-rich high energymaterials. We found that a maximum of 13 nitrogen atoms can be encapsulated ina C60 cage. The nitrogen clusters in confinement exhibit unique stablestructures in polymeric form which possess a large component of (~ 70-80%)single bond character. The Nn@C60 molecules retain their structure at 300K forn<12. The Mulliken charge analysis shows very small charge transfer in N@C60,consistent with the quartet spin state of N. However, for 2<n<10, chargetransfer take place from cage surface to Nn compounds and inverse polarizationthereafter. These nitrogen clusters when allowed to relax to N2 molecules whichare triply bonded are capable of releasing a large amount of energy.

Nitrogen clusters inside C60 cage and new nanoscale energetic materials