Prediction of unusual curled nitrogen oligomers

Density Functional Theory is used to predict the possibility of single chain nitrogen oligomers containing more than 10 nitrogen atoms. Calculation of the frequencies of the normal modes for various chain lengths show no imaginary frequencies indicating the structures are at a minimum on the potential energy surface. While shorter oligomers are shown to be near linear, longer polymer chains are predicted to have an unusual curled structure. It is predicted that the longer oligomers could be semiconductors. The calculations show that the decomposition reaction to n[N2] is exothermic. Bond dissociation energies are calculated to assess the stability of the oligomers.