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 (Peer-Reviewed Journal) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 24 Issue: 3
  • Publication Date: 2005
  • Doi Number: 10.1016/j.jmgm.2005.08.001
  • Journal Name: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.213-218

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.