A novel low compressible and superhard carbon nitride: body-centered tetragonal CN2.

@article{Li2012ANL,
  title={A novel low compressible and superhard carbon nitride: body-centered tetragonal CN2.},
  author={Quan Li and Hanyu Liu and Dan Zhou and Weitao Zheng and Zhijian Wu and Yanming Ma},
  journal={Physical chemistry chemical physics : PCCP},
  year={2012},
  volume={14 37},
  pages={13081-7}
}
A novel body-centered tetragonal CN(2) (4 units per cell), named as bct-CN(2), has been predicted here using our newly developed particle swarm optimization algorithm for crystal structure prediction. Bct-CN(2) is energetically much superior (3.022 eV per f.u.) to previously proposed pyrite structure and stable against decomposition into a mixture of diamond + N(2) or 1/3(C(3)N(4) + N(2)) above 45.4 GPa. No imaginary phonon frequencies in the whole Brillouin zone indicate bct-CN(2) is… CONTINUE READING

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