5 years ago

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

Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp3 Nanothread: Poly[5]asterane
Ayan Datta, Biswajit Saha, Saied Md. Pratik
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. Periodic properties: A new 1D nanostructure, namely, poly[5]asterane is proposed which shows periodically varying diameter along the long axis, and exhibits both normal behavior (positive Poisson's ratio) and auxetic behavior (negative Poisson's ratio) on application of axial force along the long axis (see figure).

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/chem.201702775

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