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Physics of the Solid State

, Volume 53, Issue 12, pp 2532–2538 | Cite as

Thermal stability of C4 + 4n H8 polycubanes

  • M. M. Maslov
  • A. I. Podlivaev
  • L. A. Openov
Atomic Clusters

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.

Keywords

Saddle Point Cubane Reaction Coordinate Molecular Dynamic Method Tight Binding Model 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Ltd. 2011

Authors and Affiliations

  • M. M. Maslov
    • 1
  • A. I. Podlivaev
    • 1
  • L. A. Openov
    • 1
  1. 1.National Research Nuclear University “MEPhI,”MoscowRussia

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