Thermal stability of benzorods: Molecular-dynamics simulations


Malcioglu O. B., Erkoc S.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, vol.24, no.3, pp.213-218, 2005 (SCI-Expanded) identifier identifier identifier

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. (C) 2005 Elsevier Inc. All rights reserved.