Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp(3) Nanothread: Poly5asterane

B Saha and SM Pratik and A Datta, CHEMISTRY-A EUROPEAN JOURNAL, 23, 12917-12923 (2017).

DOI: 10.1002/chem.201702775

A one-dimensional nanostructure with sp(3)-hybridized carbon atoms, namely, poly5asterane (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 poly5asterane 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 sp(3)-hybridized nanothreads. Simulations of the desorption of hydrogen atoms from PA showed a high activation energy (E-a approximate to 52kcalmol(-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.

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