First-principles simulation of cyanogen under high pressure: Formation of paracyanogen and an insulating carbon nitride solid

Mohammad Khazaei, Madhvendra Nath Tripathi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


Using a set of first-principles calculations, we have studied the phase transitions of cyanogen molecules (C2N2) under high pressure. We obtained that at high pressure, cyanogen is transformed to a planar graphitelike structure with metallic property, which is experimentally known as paracyanogen. By increasing pressure, paracyanogen is transformed to an insulator carbon-nitrogen solid with an indirect band gap of 3.2 eV. Both above-mentioned phase transitions are first order and occur simultaneously with significant reduction in volumes. From our calculations, it is found that the planar structure of paracyanogen is made of ten-membered rings consisting of two C-C, four C-N, and four C=N bonds, while each carbon atom has sp2-like hybridization. In the new-formed solid, all the carbon atoms have sp3-like hybridization and all the nitrogen atoms have sp2-like hybridizations with their nearest-neighboring C and N atoms. Our optical calculations show that cyanogen, which is a colorless gas, after above transitions turns to black paracyanogen polymer and then to a transparent solid. We have also used phonon dispersion calculation to show the stability of our predicted three-dimensional carbon-nitrogen system. Furthermore, it turns out that the predicted CN solid with stoichiometry 1:1 has also a good elastic property and a high bulk modulus of 330 GPa.

Original languageEnglish
Article number134111
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
Publication statusPublished - 2011 Apr 8

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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