First-principles study on the mechanics, optical, and phonon properties of carbon chains

  title={First-principles study on the mechanics, optical, and phonon properties of carbon chains},
  author={Jinping Li and Songhe Meng and Hantao Lu and Takami Tohyama},
  journal={Chinese Physics B},
The two kinds of carbyne, i.e., cumulene and polyyne, are investigated by the first principles, where the mechanical properties, electronic structure, optical and phonon properties of the two carbynes are calculated. The results on the crystal binding energy and the formation energy show that polyyne is more stable and harder than cumulene, and both are difficult to be synthesized from diamond or graphite. The tensile stiffness, bond stiffness and Young's modulus of cumulene are 94.669 eV/{\AA… 

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