Extraordinary mechanical properties of monatomic C3N2 chain

Kai Xu, Dong-Qing Wei, Zi-yun Wang, Peng Lian, Lin Huang, Xiang-Rong Chen, Lang Chen, Qingming Zhang, Guang-Fu Ji

Research output: Contribution to journalArticlepeer-review


One-dimensional monatomic chains are promising candidates for technical applications in the field of nanoelectronics due to their unique mechanical, electrical and optical properties. In particular, we investigate the mechanical properties including Young's modulus, ultimate strength and ultimate strain, which are necessities for the stability of the materials by the Car-Parrinello molecular dynamics in this work. The comparative studies for the alternating carbon-nitrogen (C3N2) chain and carbon chains (carbyne) of different lengths show that the carbon-nitrogen (C-N) chain is obviously stronger and stiffer than carbynes. Thus the C-N chain, which has been found in decomposition products of the nitromethane explosive simulations, could be a superior nano-mechanical material than the carbyne chain. Furthermore, it is found that the bond order of weakest bond in monatomic chains is positively correlated with Young's modulus and ultimate strength of materials.

Original languageEnglish
Pages (from-to)256-261
Number of pages6
JournalMolecular Simulation
Issue number4
Early online date20 Jan 2014
Publication statusPublished - 2015


  • ab initio MD
  • carbyne
  • one-dimensional monatomic chain
  • single-walled carbon nanotube
  • Young's modulus

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Modelling and Simulation
  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Science(all)
  • Information Systems


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