• 文献标题:   Topological description of the Stone-Wales defect formation energy in carbon nanotubes and graphene
  • 文献类型:   Article
  • 作  者:   ERTEKIN E, CHRZAN DC, DAW MS
  • 作者关键词:   carbon nanotube, deformation, dislocation, graphene, impuritydefect interaction
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Univ Calif Berkeley
  • 被引频次:   54
  • DOI:   10.1103/PhysRevB.79.155421
  • 出版年:   2009

▎ 摘  要

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.