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 journalArticle

Abstract

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
Volume41
Issue number4
Early online date20 Jan 2014
DOIs
Publication statusPublished - 2015

Fingerprint

Mechanical Properties
Carbon
mechanical properties
Mechanical properties
Nitrogen
Elastic moduli
carbon
nitrogen
Young's Modulus
Nanoelectronics
modulus of elasticity
Strength of materials
Molecular dynamics
nitromethane
Electric properties
Railroad cars
Optical properties
Decomposition
Electrical Properties
Molecular Dynamics

Keywords

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

Cite this

Xu, K., Wei, D-Q., Wang, Z., Lian, P., Huang, L., Chen, X-R., ... Ji, G-F. (2015). Extraordinary mechanical properties of monatomic C3N2 chain. Molecular Simulation, 41(4), 256-261. https://doi.org/10.1080/08927022.2013.869806
Xu, Kai ; Wei, Dong-Qing ; Wang, Zi-yun ; Lian, Peng ; Huang, Lin ; Chen, Xiang-Rong ; Chen, Lang ; Zhang, Qingming ; Ji, Guang-Fu. / Extraordinary mechanical properties of monatomic C3N2 chain. In: Molecular Simulation. 2015 ; Vol. 41, No. 4. pp. 256-261.
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Xu, K, Wei, D-Q, Wang, Z, Lian, P, Huang, L, Chen, X-R, Chen, L, Zhang, Q & Ji, G-F 2015, 'Extraordinary mechanical properties of monatomic C3N2 chain', Molecular Simulation, vol. 41, no. 4, pp. 256-261. https://doi.org/10.1080/08927022.2013.869806

Extraordinary mechanical properties of monatomic C3N2 chain. / Xu, Kai; Wei, Dong-Qing; Wang, Zi-yun; Lian, Peng; Huang, Lin; Chen, Xiang-Rong; Chen, Lang; Zhang, Qingming; Ji, Guang-Fu.

In: Molecular Simulation, Vol. 41, No. 4, 2015, p. 256-261.

Research output: Contribution to journalArticle

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AU - Xu, Kai

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AU - Chen, Lang

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