期刊
PHYSICAL REVIEW B
卷 79, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.155421
关键词
carbon nanotubes; deformation; dislocations; graphene; impurity-defect interactions
资金
- National Science Foundation [DMR-0304629]
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.
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