Thermal stability of benzorods: Molecular-dynamics simulations


Malcioglu O. B. , Erkoc S.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, cilt.24, sa.3, ss.213-218, 2005 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 24 Konu: 3
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1016/j.jmgm.2005.08.001
  • Dergi Adı: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
  • Sayfa Sayıları: ss.213-218

Özet

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.