Fullerene extends our knowledge about allotropes of carbon. The most stable structure that has been discovered so far is the C60 cage. Due to its unique structure and properties, it has attracted a lot of experimental and theoretical attention and much effort has been made to synthesize smaller fullerene structures for application in nanoscience. Unfortunately, they are not as stable as C60 and therefore, restricted in its usage. In order to improve its stability, one solution is to introduce other atoms, like nitrogen atoms, to form heterofullerenes. Our previous theoretical studies already confirmed the existence of C16N12 cage, in agreement with experimental data. In this study, a dozen possible planar C16N12 structures have been investigated with different spin multiplicities. Geometries were optimized and vibrational spectroscopy were calculated to determine whether they are the equilibrium structures. Their relative energies were calculated and compared with the cage structure.

Is a planar C16N12 possible?

253rd National Meeting (2017)

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