Abstract
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 language | English (US) |
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Pages (from-to) | 12917-12923 |
Number of pages | 7 |
Journal | Chemistry - A European Journal |
Volume | 23 |
Issue number | 52 |
DOIs | |
State | Published - Sep 18 2017 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
Keywords
- density functional calculations
- hydrocarbons
- mechanical properties
- molecular dynamics
- nanostructures