Thermal stability of benzorods: molecular-dynamics simulations

J Mol Graph Model. 2005 Dec;24(3):213-8. doi: 10.1016/j.jmgm.2005.08.001. Epub 2005 Sep 12.

Abstract

Thermal stability of benzorods 2C6-20C6, which are obtained by stacking n (n=2-20) dehydrogenated benzene, have been investigated by molecular-dynamics simulations. It has been found that these structures assume a geometrical form depending on the number of dehydrogenated benzene layers, and they are stable under heat treatment up to elevated temperatures with a dependence on length.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzene Derivatives / chemistry*
  • Computer Simulation*
  • Hot Temperature
  • Models, Molecular
  • Nanostructures
  • Temperature*
  • Thermodynamics

Substances

  • Benzene Derivatives