期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 23, 期 52, 页码 12917-12923出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201702775
关键词
density functional calculations; hydrocarbons; mechanical properties; molecular dynamics; nanostructures
资金
- Indian Association for the Cultivation of Science, Kolkata, India
- CSIR
- Department of Science and Technology (DST)
- Board of Research in Nuclear Sciences (BRNS)
A one-dimensional nanostructure with sp(3)-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 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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