Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp3 Nanothread: Poly[5]asterane

Biswajit Saha, Saied Md Pratik, Ayan Datta

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2 Scopus citations


A one-dimensional nanostructure with sp3-hybridized carbon atoms, namely, poly[5]asterane (PA), is predicted by means of electronic structure calculations and reactive molecular dynamics simulations. Thermochemical analysis based on homodesmotic reactions showed that the formation of poly[5]asterane is more favorable than that of polytriangulane and comparable to that of polytwistane. A plane-wave DFT approach gave a computed Young's modulus of about 0.84 TPa, which is quite promising and comparable to those of other sp3-hybridized nanothreads. Simulations of the desorption of hydrogen atoms from PA showed a high activation energy (Ea≈52 kcal mol−1), which again indicates substantial chemical stability. Interestingly, PA was shown to exhibit auxetic behavior (negative Poisson's ratio). Thus, PA is advocated as a new mechanically and chemically stable nanothread with exotic auxetic behavior.

Original languageEnglish (US)
Pages (from-to)12917-12923
Number of pages7
JournalChemistry - A European Journal
Issue number52
StatePublished - Sep 18 2017

Bibliographical note

Funding Information:
B.S. is thankful to Indian Association for the Cultivation of Science, Kolkata, India for the fellowship and facilities provided to him. S.M.P. is thankful to CSIR for SRF. A.D. thanks to Department of Science and Technology (DST) and Board of Research in Nuclear Sciences (BRNS) for partial funding.

Publisher Copyright:
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim


  • density functional calculations
  • hydrocarbons
  • mechanical properties
  • molecular dynamics
  • nanostructures


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