A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface

J Mol Model. 2006 Mar;12(4):432-5. doi: 10.1007/s00894-005-0064-0. Epub 2005 Dec 15.

Abstract

Molecular-dynamics simulations have been used to study the diffusion of a short single model carbonic chain on the graphite (001) surface. The calculated diffusion coefficient (D) first increases, then decreases with increasing chain length (N). This abnormal behavior is similar to polymer lateral diffusion at the solid-liquid interface. Furthermore, we have studied the relation between the mean-square gyration radius and N. [Figure: see text].

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbon / chemistry*
  • Computer Simulation
  • Diffusion
  • Graphite / chemistry*
  • Models, Molecular
  • Molecular Conformation

Substances

  • Carbon
  • Graphite