Topological description of the Stone-Wales defect formation energy in carbon nanotubes and graphene

Elif Ertekin, D. C. Chrzan, Murray S. Daw

Research output: Contribution to journalArticlepeer-review

Abstract

We develop a topological continuum framework to compute the formation energies of Stone-Wales defects in graphene and carbon nanotubes. Our approach makes no a priori assumptions about the analytical form of the dislocation strain fields while explicitly accounting for boundary conditions and defect-defect interactions. The continuum formalism reproduces trends observed in the atomistic simulations remarkably well and demonstrates the necessity of considering long-ranged effects to accurately describe defect energetics in graphene-based systems.

Original languageEnglish (US)
Article number155421
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number15
DOIs
StatePublished - Apr 1 2009
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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