Thermal stability of C4 + 4n H8 polycubanes
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The temperature dependences of the lifetime of polycubanes C4 + 4n H8 with n = 2–5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of these metastable clusters, in which the C-C bonds form an angle of 90° that is not characteristic of carbon systems, rapidly decreases with an increase in n due to the lowering of the energy barrier that prevents the decomposition of the clusters. This has cast some doubt on the recently made suggestion that there exist nanotubes (n ≫ 1) with a square cross section. Nonetheless, the stability of bicubane (n = 2) and tricubane (n = 3) has proved to be sufficient for their existence at the liquid-nitrogen temperature.
KeywordsSaddle Point Cubane Reaction Coordinate Molecular Dynamic Method Tight Binding Model
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- 19.V. F. Elesin, A. I. Podlivaev, and L. A. Openov, Phys. Low-Dimens. Struct. 11/12, 91 (2000).Google Scholar