Topological anisotropy of stone-wales waves in graphenic fragments

Int J Mol Sci. 2011;12(11):7934-49. doi: 10.3390/ijms12117934. Epub 2011 Nov 15.

Abstract

Stone-Wales operators interchange four adjacent hexagons with two pentagon-heptagon 5|7 pairs that, graphically, may be iteratively propagated in the graphene layer, originating a new interesting structural defect called here Stone-Wales wave. By minimization, the Wiener index topological invariant evidences a marked anisotropy of the Stone-Wales defects that, topologically, are in fact preferably generated and propagated along the diagonal of the graphenic fragments, including carbon nanotubes and graphene nanoribbons. This peculiar edge-effect is shown in this paper having a predominant topological origin, leaving to future experimental investigations the task of verifying the occurrence in nature of wave-like defects similar to the ones proposed here. Graph-theoretical tools used in this paper for the generation and the propagation of the Stone-Wales defects waves are applicable to investigate isomeric modifications of chemical structures with various dimensionality like fullerenes, nanotubes, graphenic layers, schwarzites, zeolites.

Keywords: Stone-Wales wave; Wiener index; carbon nanostructure; topological modeling.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anisotropy
  • Fullerenes / chemistry
  • Graphite / chemistry*
  • Nanotechnology
  • Nanotubes, Carbon / chemistry*
  • Particle Size

Substances

  • Fullerenes
  • Nanotubes, Carbon
  • Graphite