Nitrogen clusters inside C60 cage and new nanoscale energetic materials

Details Nitrogen clusters inside C60 cage and new nanoscale energetic materials Nitrogen clusters inside C60 cage and new nanoscale energetic materials

2009-08-24

arxiv.org/abs/0908.3412v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

25 pages Submitted to Carbon

Scientific paper

We explore the possibility to trap polynitrogen clusters inside C60 fullerene cage, opening a new direction of developing nitrogen-rich high energy materials. We found that a maximum of 13 nitrogen atoms can be encapsulated in a C60 cage. The nitrogen clusters in confinement exhibit unique stable structures in polymeric form which possess a large component of (~ 70-80%) single bond character. The Nn@C60 molecules retain their structure at 300K for n<12. The Mulliken charge analysis shows very small charge transfer in N@C60, consistent with the quartet spin state of N. However, for 2

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