Thermal stability of C4 + 4n H8 polycubanes |
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Authors: | Maslov M M Podlivaev A I Openov L A |
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Institution: | 1.National Research Nuclear University “MEPhI,”, Kashirskoe sh. 31, Moscow, 115409, Russia ; |
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Abstract: | 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. |
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