Topological Defects in Graphene: Dislocations and Grain Boundaries
arXiv:1004.2031 · doi:10.1103/PhysRevB.81.195420
Abstract
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene characterized by arbitrary Burgers vectors as well as grain boundaries, covering the whole range of possible misorientation angles. By using ab initio calculations we investigate thermodynamic and electronic properties of these topological defects, finding energetically favorable symmetric large-angle grain boundaries, strong tendency towards out-of-plane deformation in the small-angle regimes, and pronounced effects on the electronic structure. The present results show that dislocations and grain boundaries are important intrinsic defects in graphene which may be used for engineering graphene-based nanomaterials and functional devices.
7 pages, 8 figures, 1 table
References in corpus (16)
- The electronic properties of graphene
- The SIESTA method for ab initio order-N materials simulation
- Efficient index handling of multidimensional periodic boundary conditions
- Half-Metallic Graphene Nanoribbons
- Magnetism in Graphene Induced by Single-Atom Defects
- Emergence of magnetism in graphene materials and nanostructures
- Self-passivating edge reconstructions of graphene
- Magnetic Correlations at Graphene Edges
- Room-temperature ferromagnetism in graphite driven by 2D networks of point defects
- Magnetism in Disordered Graphene and Irradiated Graphite
- Growth and properties of few-layer graphene prepared by chemical vapor deposition
- Defects of graphene on Ir(111): rotational domains and ridges
- Structural and electronic properties of grain boundaries in graphite: Planes of periodically distributed point defects
- Adatoms and nanoengineering of carbon
- Dislocations in graphene
- Grain Boundary Buckling and Spin Glass Models of Disorder in Membranes
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