A one-dimensional nanostructure with sp3-hybridized carbon atoms, namely, polyasterane (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 polyasterane 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.
Bibliographical noteFunding 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.
- density functional calculations
- mechanical properties
- molecular dynamics